NP-MRD: Showing NP-Card for 7alpha-Acetoxydehydrobotrydienal (NP0008218)

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Record Information

Version

2.0

Created at

2020-12-09 05:52:00 UTC

Updated at

2021-07-15 16:59:46 UTC

NP-MRD ID

NP0008218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7alpha-Acetoxydehydrobotrydienal

Provided By

NPAtlas

Description

(2R,3R)-3,4-diformyl-1,1,3,5-tetramethyl-2,3-dihydro-1H-inden-2-yl acetate belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. 7alpha-Acetoxydehydrobotrydienal is found in Daldinia concentrica. Based on a literature review very few articles have been published on (2R,3R)-3,4-diformyl-1,1,3,5-tetramethyl-2,3-dihydro-1H-inden-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106083D          

 41 42  0  0  0  0            999 V2000
    4.9500   -0.8760   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9697   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.8178   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.1723   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.2682   -0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845    1.0055   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.1314   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.2341   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.7746   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2948   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.9149   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0179    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.4228    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.5096    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.4760    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.0721    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.1374    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.5487    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7619    0.1914    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.0278    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.4339    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8460   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -0.6793    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -0.0759   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0635   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.1948   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.9275   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.4789   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.1360   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.1124   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    2.4803    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.0068   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.3381   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.7145   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.3451    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.3402    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.5196    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.7669    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.5251    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.8284    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -2.6833    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 18  5  1  0  0  0  0
 17  9  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  5 25  1  6  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.9500   -0.8760   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9697   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.8178   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.1723   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.2682   -0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845    1.0055   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.1314   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.2341   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.7746   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2948   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.9149   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0179    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.4228    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.5096    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.4760    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.0721    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.1374    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.5487    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7619    0.1914    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.0278    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.4339    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8460   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -0.6793    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -0.0759   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0635   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.1948   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.9275   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.4789   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.1360   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.1124   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    2.4803    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.0068   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.3381   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.7145   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.3451    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.3402    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.5196    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.7669    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.5251    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.8284    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -2.6833    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 18  5  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END


  Mrv1652306242106083D          

 41 42  0  0  0  0            999 V2000
    4.9500   -0.8760   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9697   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.8178   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.1723   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.2682   -0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845    1.0055   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.1314   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.2341   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.7746   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2948   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.9149   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0179    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.4228    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.5096    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.4760    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.0721    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.1374    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.5487    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7619    0.1914    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.0278    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.4339    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8460   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -0.6793    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -0.0759   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0635   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.1948   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.9275   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.4789   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.1360   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.1124   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    2.4803    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.0068   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.3381   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.7145   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.3451    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.3402    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.5196    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.7669    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.5251    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.8284    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -2.6833    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 18  5  1  0  0  0  0
 17  9  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  5 25  1  6  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C2C(=C([H])C([H])=C1C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O4/c1-10-6-7-13-14(12(10)8-18)17(5,9-19)15(16(13,3)4)21-11(2)20/h6-9,15H,1-5H3/t15-,17-/m1/s1

> <INCHI_KEY>
WSSILCRIAMAUNA-NVXWUHKLSA-N

> <FORMULA>
C17H20O4

> <MOLECULAR_WEIGHT>
288.343

> <EXACT_MASS>
288.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.980134023258657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-3,4-diformyl-1,1,3,5-tetramethyl-2,3-dihydro-1H-inden-2-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7802856736666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.646078742217481

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
79.91659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3,4-diformyl-1,1,3,5-tetramethyl-2H-inden-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.9500   -0.8760   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9697   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.8178   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.1723   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.2682   -0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845    1.0055   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.1314   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.2341   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.7746   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2948   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.9149   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0179    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.4228    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.5096    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.4760    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.0721    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.1374    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.5487    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7619    0.1914    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.0278    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.4339    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8460   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -0.6793    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -0.0759   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0635   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.1948   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.9275   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.4789   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.1360   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.1124   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    2.4803    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.0068   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.3381   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.7145   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.3451    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.3402    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.5196    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.7669    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.5251    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.8284    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -2.6833    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 18  5  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.950  -0.876  -0.500  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.509  -0.970  -0.761  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.068  -1.818  -1.597  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.552  -0.172  -0.140  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.185  -0.268  -0.394  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.585   1.006  -0.945  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.892   1.131  -2.412  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.105   2.234  -0.250  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.858   0.775  -0.681  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.992   1.295  -1.264  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.270   0.915  -0.835  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.422   0.018   0.173  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.758  -0.423   0.671  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.269  -0.510   0.764  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.422  -1.476   1.849  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.487  -1.072   3.046  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.008  -0.137   0.343  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.344  -0.549   0.804  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.762   0.191   2.039  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.396  -2.028   1.067  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.674  -2.434   2.187  0.00  0.00           O+0
HETATM   22  H   UNK     0       5.415  -1.846  -0.776  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.204  -0.679   0.563  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.455  -0.076  -1.090  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.945  -1.063  -1.157  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.678   0.195  -2.956  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.240   1.928  -2.865  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.930   1.479  -2.519  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.190   2.136  -0.042  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.008   3.112  -0.938  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.508   2.480   0.652  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.893   2.007  -2.064  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.143   1.338  -1.308  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.380  -0.715  -0.215  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.250   0.345   1.295  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.656  -1.340   1.285  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.475  -2.520   1.577  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.688   0.767   1.922  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.925  -0.525   2.877  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.102   0.828   2.358  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.179  -2.683   0.237  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18   25                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   26   27   28                                             
CONECT    8    6   29   30   31                                             
CONECT    9    6   10   17                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   34   35   36                                             
CONECT   14   12   15   17                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15                                                            
CONECT   17   14   18    9                                                  
CONECT   18   17   19   20    5                                             
CONECT   19   18   38   39   40                                             
CONECT   20   18   21   41                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    5                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
    4.9500   -0.8760   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9697   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.8178   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.1723   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.2682   -0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845    1.0055   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.1314   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.2341   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.7746   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2948   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.9149   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0179    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.4228    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.5096    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.4760    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.0721    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.1374    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.5487    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7619    0.1914    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.0278    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.4339    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8460   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -0.6793    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -0.0759   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0635   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.1948   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.9275   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.4789   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.1360   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.1124   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    2.4803    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.0068   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.3381   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.7145   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.3451    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.3402    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.5196    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.7669    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.5251    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.8284    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -2.6833    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 18  5  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R)-3,4-Diformyl-1,1,3,5-tetramethyl-2,3-dihydro-1H-inden-2-yl acetic acid	Generator
7a-Acetoxydehydrobotrydienal	Generator
7Α-acetoxydehydrobotrydienal	Generator

Chemical Formula

C₁₇H₂₀O₄

Average Mass

288.3430 Da

Monoisotopic Mass

288.13616 Da

IUPAC Name

(2R,3R)-3,4-diformyl-1,1,3,5-tetramethyl-2,3-dihydro-1H-inden-2-yl acetate

Traditional Name

(2R,3R)-3,4-diformyl-1,1,3,5-tetramethyl-2H-inden-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C(C)(C)C2=C(C(C=O)=C(C)C=C2)[C@@]1(C)C=O

InChI Identifier

InChI=1S/C17H20O4/c1-10-6-7-13-14(12(10)8-18)17(5,9-19)15(16(13,3)4)21-11(2)20/h6-9,15H,1-5H3/t15-,17-/m1/s1

InChI Key

WSSILCRIAMAUNA-NVXWUHKLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daldinia concentrica	NPAtlas	19160523

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Aryl-aldehyde
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	3.09	ALOGPS
logP	2.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.92 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA013993

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102034775

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7alpha-Acetoxydehydrobotrydienal (NP0008218)

MOL for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

3D MOL for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

3D SDF for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

3D-SDF for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

PDB for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

3D PDB for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

SMILES for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

INCHI for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

Structure for NP0008218 (7alpha-Acetoxydehydrobotrydienal)

3D Structure for NP0008218 (7alpha-Acetoxydehydrobotrydienal)