NP-MRD: Showing NP-Card for Isocollybolide (NP0025358)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:30:02 UTC

Updated at

2021-06-29 23:50:16 UTC

NP-MRD ID

NP0025358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isocollybolide

Provided By

JEOL Database JEOL Logo

Description

Isocollybolide was first documented in 2001 (Castronovo, F., et al.). Based on a literature review very few articles have been published on (1R,2S,3R,4S,7S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]Dodecan-3-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

 49 53  0  0  0  0            999 V2000
   -3.5129    1.1800   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.0590    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1299    0.8765    1.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4238    1.2735    2.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907    0.1630    3.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3230    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0738    0.1540    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    0.8935    3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.3894    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -0.9568    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -2.4349    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -3.3239    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -4.5773    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -4.5305   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.2409   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.1184   -0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763    1.2271   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.4276   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.5866   -2.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.7927   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.6372   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    4.9051   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    5.3312   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.4917   -3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2246   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.1053    0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6633    2.4228    2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.3823    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.2878    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.4207   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9814   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.2475   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    1.5793    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.1357    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.5475    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6900    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4900    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.4060    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.8251   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -3.0774    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -5.5551    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -3.0585   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5206   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.3281    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    5.5599    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    6.3193   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    4.8231   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    2.5757   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.0200    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
  4  3  1  0  0  0  0
  6  7  1  0  0  0  0
 26 16  1  0  0  0  0
 16 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 11 15  2  0  0  0  0
 22 23  2  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  6  0  0  0
  2 26  1  0  0  0  0
 26 49  1  6  0  0  0
  6  5  1  0  0  0  0
  7  8  2  0  0  0  0
  6 26  1  0  0  0  0
  4 27  1  0  0  0  0
 18 20  1  0  0  0  0
  2 28  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 28 29  2  0  0  0  0
 25 20  1  0  0  0  0
  6 38  1  1  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
  4 35  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 16 43  1  6  0  0  0
 10 39  1  6  0  0  0
 15 42  1  0  0  0  0
 13 41  1  0  0  0  0
 12 40  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -3.5129    1.1800   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.0590    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1299    0.8765    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.2735    2.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907    0.1630    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3230    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0738    0.1540    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    0.8935    3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.3894    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -0.9568    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -2.4349    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -3.3239    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -4.5773    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -4.5305   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.2409   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.1184   -0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763    1.2271   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.4276   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.5866   -2.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.7927   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.6372   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    4.9051   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    5.3312   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.4917   -3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2246   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.1053    0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6633    2.4228    2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.3823    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.2878    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.4207   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9814   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.2475   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    1.5793    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.1357    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.5475    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6900    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4900    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.4060    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.8251   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -3.0774    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -5.5551    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -3.0585   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5206   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.3281    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    5.5599    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    6.3193   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    4.8231   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    2.5757   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.0200    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  4  3  1  0
  6  7  1  0
 26 16  1  0
 16 10  1  0
 10  9  1  0
  9  7  1  0
 11 15  2  0
 22 23  2  0
 20 21  2  0
 23 24  1  0
  4  5  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  6
  2 26  1  0
 26 49  1  6
  6  5  1  0
  7  8  2  0
  6 26  1  0
  4 27  1  0
 18 20  1  0
  2 28  1  0
 27 28  1  0
 24 25  2  0
 28 29  2  0
 25 20  1  0
  6 38  1  1
 21 22  1  0
 16 17  1  0
 17 18  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
  4 35  1  1
  3 33  1  0
  3 34  1  0
  5 36  1  0
  5 37  1  0
 16 43  1  6
 10 39  1  6
 15 42  1  0
 13 41  1  0
 12 40  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1652306192119303D          

 49 53  0  0  0  0            999 V2000
   -3.5129    1.1800   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.0590    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1299    0.8765    1.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4238    1.2735    2.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907    0.1630    3.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3230    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0738    0.1540    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    0.8935    3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.3894    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -0.9568    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -2.4349    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -3.3239    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -4.5773    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -4.5305   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.2409   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.1184   -0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763    1.2271   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.4276   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.5866   -2.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.7927   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.6372   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    4.9051   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    5.3312   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.4917   -3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2246   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.1053    0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6633    2.4228    2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.3823    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.2878    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.4207   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9814   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.2475   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    1.5793    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.1357    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.5475    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6900    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4900    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.4060    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.8251   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -3.0774    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -5.5551    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -3.0585   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5206   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.3281    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    5.5599    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    6.3193   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    4.8231   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    2.5757   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.0200    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
  4  3  1  0  0  0  0
  6  7  1  0  0  0  0
 26 16  1  0  0  0  0
 16 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 11 15  2  0  0  0  0
 22 23  2  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  6  0  0  0
  2 26  1  0  0  0  0
 26 49  1  6  0  0  0
  6  5  1  0  0  0  0
  7  8  2  0  0  0  0
  6 26  1  0  0  0  0
  4 27  1  0  0  0  0
 18 20  1  0  0  0  0
  2 28  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 28 29  2  0  0  0  0
 25 20  1  0  0  0  0
  6 38  1  1  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
  4 35  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 16 43  1  6  0  0  0
 10 39  1  6  0  0  0
 15 42  1  0  0  0  0
 13 41  1  0  0  0  0
 12 40  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2([H])C([H])([H])[C@@]3([H])OC(=O)[C@](C([H])([H])[H])(C3([H])[H])[C@@]2([H])[C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-22-10-14(27-21(22)25)9-15-16(22)18(29-19(23)12-5-3-2-4-6-12)17(28-20(15)24)13-7-8-26-11-13/h2-8,11,14-18H,9-10H2,1H3/t14-,15+,16-,17+,18-,22-/m1/s1

> <INCHI_KEY>
JLFUOYRQSZADHD-RZTQSGEPSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.395

> <EXACT_MASS>
396.120902984

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93092939632775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3R,4S,7S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodecan-3-yl benzoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.3288838650000003

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8894667040386577

> <JCHEM_POLAR_SURFACE_AREA>
92.04000000000002

> <JCHEM_REFRACTIVITY>
98.25290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,7S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodecan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -3.5129    1.1800   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.0590    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1299    0.8765    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.2735    2.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907    0.1630    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3230    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0738    0.1540    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    0.8935    3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.3894    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -0.9568    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -2.4349    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -3.3239    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -4.5773    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -4.5305   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.2409   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.1184   -0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763    1.2271   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.4276   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.5866   -2.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.7927   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.6372   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    4.9051   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    5.3312   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.4917   -3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2246   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.1053    0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6633    2.4228    2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.3823    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.2878    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.4207   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9814   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.2475   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    1.5793    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.1357    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.5475    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6900    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4900    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.4060    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.8251   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -3.0774    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -5.5551    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -3.0585   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5206   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.3281    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    5.5599    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    6.3193   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    4.8231   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    2.5757   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.0200    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  4  3  1  0
  6  7  1  0
 26 16  1  0
 16 10  1  0
 10  9  1  0
  9  7  1  0
 11 15  2  0
 22 23  2  0
 20 21  2  0
 23 24  1  0
  4  5  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  6
  2 26  1  0
 26 49  1  6
  6  5  1  0
  7  8  2  0
  6 26  1  0
  4 27  1  0
 18 20  1  0
  2 28  1  0
 27 28  1  0
 24 25  2  0
 28 29  2  0
 25 20  1  0
  6 38  1  1
 21 22  1  0
 16 17  1  0
 17 18  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
  4 35  1  1
  3 33  1  0
  3 34  1  0
  5 36  1  0
  5 37  1  0
 16 43  1  6
 10 39  1  6
 15 42  1  0
 13 41  1  0
 12 40  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.513   1.180  -0.963  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.982   1.059   0.463  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.130   0.877   1.452  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.424   1.274   2.727  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.491   0.163   3.195  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.501  -0.323   2.114  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.074   0.154   2.338  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.266   0.894   3.251  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.841  -0.389   1.494  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.414  -0.957   0.225  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.167  -2.435   0.305  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.529  -3.324   1.362  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.111  -4.577   0.984  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.470  -4.531  -0.240  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.415  -3.241  -0.655  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.761  -0.118  -0.334  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.276   1.227  -0.535  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.418   1.428  -1.687  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.569   0.587  -2.561  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.000   2.793  -1.753  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.063   3.637  -0.639  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.638   4.905  -0.752  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.160   5.331  -1.973  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.110   4.492  -3.084  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.533   3.225  -2.976  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.962  -0.105   0.649  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.663   2.423   2.350  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.458   2.382   0.997  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.957   3.288   0.355  0.00  0.00           O+0
HETATM   30  H   UNK     0      -2.717   1.421  -1.674  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.256   1.981  -1.044  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.988   0.248  -1.286  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.947   1.579   1.242  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.546  -0.136   1.475  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.134   1.548   3.514  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.112  -0.690   3.499  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.960   0.490   4.096  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.433  -1.406   2.292  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.284  -0.825  -0.430  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.038  -3.077   2.285  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.159  -5.555   1.444  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.823  -3.059  -1.641  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.118  -0.521  -1.291  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.664   3.328   0.325  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.675   5.560   0.116  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.606   6.319  -2.057  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.519   4.823  -4.036  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.502   2.576  -3.849  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.530  -1.020   0.413  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   26   28                                             
CONECT    3    4    2   33   34                                             
CONECT    4    3    5   27   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    7    5   26   38                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   16    9   11   39                                             
CONECT   11   15   12   10                                                  
CONECT   12   13   11   40                                                  
CONECT   13   14   12   41                                                  
CONECT   14   15   13                                                       
CONECT   15   11   14   42                                                  
CONECT   16   26   10   17   43                                             
CONECT   17   16   18                                                       
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   21   18   25                                                  
CONECT   21   20   22   44                                                  
CONECT   22   23   21   45                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   20   48                                                  
CONECT   26   16    2   49    6                                             
CONECT   27    4   28                                                       
CONECT   28    2   27   29                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
   -3.5129    1.1800   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.0590    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1299    0.8765    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.2735    2.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907    0.1630    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3230    2.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0738    0.1540    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    0.8935    3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.3894    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -0.9568    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -2.4349    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -3.3239    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -4.5773    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -4.5305   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.2409   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.1184   -0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763    1.2271   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.4276   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.5866   -2.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.7927   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.6372   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    4.9051   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    5.3312   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.4917   -3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.2246   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.1053    0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6633    2.4228    2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.3823    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.2878    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.4207   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9814   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.2475   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    1.5793    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.1357    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.5475    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6900    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4900    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.4060    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.8251   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -3.0774    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -5.5551    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -3.0585   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5206   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.3281    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    5.5599    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    6.3193   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    4.8231   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    2.5757   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.0200    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  4  3  1  0
  6  7  1  0
 26 16  1  0
 16 10  1  0
 10  9  1  0
  9  7  1  0
 11 15  2  0
 22 23  2  0
 20 21  2  0
 23 24  1  0
  4  5  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  6
  2 26  1  0
 26 49  1  6
  6  5  1  0
  7  8  2  0
  6 26  1  0
  4 27  1  0
 18 20  1  0
  2 28  1  0
 27 28  1  0
 24 25  2  0
 28 29  2  0
 25 20  1  0
  6 38  1  1
 21 22  1  0
 16 17  1  0
 17 18  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
  4 35  1  1
  3 33  1  0
  3 34  1  0
  5 36  1  0
  5 37  1  0
 16 43  1  6
 10 39  1  6
 15 42  1  0
 13 41  1  0
 12 40  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1R,2S,3R,4S,7S,9R)-4-(Furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0,]dodecan-3-yl benzoic acid	Generator
(3S,4Abeta,8abeta)-3b-(3-furyl)-4a-(benzoyloxy)-7a,5a-(epoxymethano)-5-methyloctahydro-1H-2-benzopyran-1,10-dione	Generator
(3S,4Abeta,8abeta)-3β-(3-furyl)-4α-(benzoyloxy)-7α,5α-(epoxymethano)-5-methyloctahydro-1H-2-benzopyran-1,10-dione	Generator

Chemical Formula

C₂₂H₂₀O₇

Average Mass

396.3950 Da

Monoisotopic Mass

396.12090 Da

IUPAC Name

(1R,2S,3R,4S,7S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodecan-3-yl benzoate

Traditional Name

(1R,2S,3R,4S,7S,9R)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodecan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2([H])C([H])([H])[C@@]3([H])OC(=O)[C@](C([H])([H])[H])(C3([H])[H])[C@@]2([H])[C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C22H20O7/c1-22-10-14(27-21(22)25)9-15-16(22)18(29-19(23)12-5-3-2-4-6-12)17(28-20(15)24)13-7-8-26-11-13/h2-8,11,14-18H,9-10H2,1H3/t14-,15+,16-,17+,18-,22-/m1/s1

InChI Key

JLFUOYRQSZADHD-RZTQSGEPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.01	ALOGPS
logP	3.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.25 m³·mol⁻¹	ChemAxon
Polarizability	38.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10277837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21669396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Castronovo, F., et al. (2001). Castronovo, F., et al, Tetrahedron 57, 2791 (2001). Tetrahedron.

Showing NP-Card for Isocollybolide (NP0025358)

MOL for NP0025358 (Isocollybolide)

3D MOL for NP0025358 (Isocollybolide)

3D SDF for NP0025358 (Isocollybolide)

3D-SDF for NP0025358 (Isocollybolide)

PDB for NP0025358 (Isocollybolide)

3D PDB for NP0025358 (Isocollybolide)

SMILES for NP0025358 (Isocollybolide)

INCHI for NP0025358 (Isocollybolide)

Structure for NP0025358 (Isocollybolide)

3D Structure for NP0025358 (Isocollybolide)