NP-MRD: Showing NP-Card for 1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one (NP0209490)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 06:55:01 UTC

Updated at

2022-09-05 06:55:01 UTC

NP-MRD ID

NP0209490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one

Description

CHEMBL3740248 belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety. Based on a literature review very few articles have been published on CHEMBL3740248.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208552D          

 36 39  0  0  0  0            999 V2000
    7.6631   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8065   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9499   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6644   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3788   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3788   -1.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933   -3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9512    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9512    2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6656    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6656    3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1299   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3494   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9014   -0.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0523   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 15 36  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    8.6171    0.4297   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    1.8089   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400    1.7053    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    1.1395    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    0.9904    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    0.4110    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3209    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.6064    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -0.6652   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -0.7199   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -1.8593   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -3.0870   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -4.2839   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -4.3665   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -3.1915   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.9816   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.8032   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.9146    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.3557    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.5225    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    1.8506    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    2.0966    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    3.4351    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    4.5805    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    4.6388   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -2.1856    0.2362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1396   -2.4238    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -3.4616    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -3.1020   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -3.4327   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -4.2436   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497   -2.9298   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -2.1244   -2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -1.8204   -2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -2.3044   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -3.3012    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -0.3484   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    0.4856   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205    0.1572   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741    2.4178   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    2.2457   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    2.7077    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    1.0421    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    1.8525   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.1324   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.2968    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514    1.9456    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.3247    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.6050    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    1.4220   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    2.2619    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.3355   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    0.6110    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -3.0255   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -5.2220   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -5.3456   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.1433   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    1.2590    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    0.4284   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -0.3224    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    0.5036    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    1.8523    2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    2.6542    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    1.9624   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306    1.3262    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    3.6154    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    3.4614    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    4.5528    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    5.5517    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093    4.4993   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    3.9700   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    5.6754   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -3.3822    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -4.4525    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127   -4.5918    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -3.1665   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -1.7386   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -1.1826   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 26 36  1  0
 16 11  1  0
 35 26  1  0
 36 15  1  0
 35 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
M  END


  Mrv1652309052208552D          

 36 39  0  0  0  0            999 V2000
    7.6631   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8065   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9499   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6644   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3788   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3788   -1.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933   -3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8078   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9512    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9512    2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6656    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6656    3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1299   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3494   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9014   -0.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0523   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC(=O)C1=CC=CC2=C1C=C(CCCCCCC)C1(OCC3=C(O)C=CC=C13)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O4/c1-3-5-7-9-11-13-19-29(33)25-17-14-21-31-26(25)22-24(16-12-10-8-6-4-2)32(36-31)28-18-15-20-30(34)27(28)23-35-32/h14-15,17-18,20-22,34H,3-13,16,19,23H2,1-2H3

> <INCHI_KEY>
RCZIEUREMHXUHY-UHFFFAOYSA-N

> <FORMULA>
C32H42O4

> <MOLECULAR_WEIGHT>
490.684

> <EXACT_MASS>
490.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.21753084938044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3'-heptyl-4-hydroxy-3H-spiro[2-benzofuran-1,2'-chromene]-5'-yl}nonan-1-one

> <JCHEM_LOGP>
9.698430771333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.89147628116569

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81733987783779

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330650753822628

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
146.95489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{3'-heptyl-4-hydroxy-3H-spiro[2-benzofuran-1,2'-chromene]-5'-yl}nonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.304  -3.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.638  -4.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.972  -3.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.305  -4.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.639  -3.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.973  -4.457   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.306  -3.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.640  -4.457   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.974  -3.687   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.974  -2.147   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.307  -4.457   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.307  -5.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.641  -6.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.975  -5.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.975  -4.457   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.641  -3.687   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.641  -2.147   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.975  -1.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.975   0.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.309   0.933   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.309   2.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.642   3.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.642   4.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.976   5.553   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.976   7.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.309  -2.147   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.469  -0.616   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      31.976  -0.295   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.746  -1.629   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.252  -1.949   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.283  -0.805   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.728  -3.414   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.698  -4.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.191  -4.238   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.715  -2.774   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.309  -3.687   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   18   27   35   36                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   26                                                  
CONECT   36   26   15                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₄

Average Mass

490.6840 Da

Monoisotopic Mass

490.30831 Da

IUPAC Name

1-{3'-heptyl-4-hydroxy-3H-spiro[2-benzofuran-1,2'-chromene]-5'-yl}nonan-1-one

Traditional Name

1-{3'-heptyl-4-hydroxy-3H-spiro[2-benzofuran-1,2'-chromene]-5'-yl}nonan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(=O)C1=CC=CC2=C1C=C(CCCCCCC)C1(OCC3=C(O)C=CC=C13)O2

InChI Identifier

InChI=1S/C32H42O4/c1-3-5-7-9-11-13-19-29(33)25-17-14-21-31-26(25)22-24(16-12-10-8-6-4-2)32(36-31)28-18-15-20-30(34)27(28)23-35-32/h14-15,17-18,20-22,34H,3-13,16,19,23H2,1-2H3

InChI Key

RCZIEUREMHXUHY-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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

Description

Belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Butyrophenones

Direct Parent

Butyrophenones

Alternative Parents

Substituents

Butyrophenone
Benzopyran
1-benzopyran
Isocoumaran
Isobenzofuran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Ketone
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	9.7	ChemAxon
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	146.95 m³·mol⁻¹	ChemAxon
Polarizability	60.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

58917996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127039521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one (NP0209490)

MOL for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

3D MOL for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

3D SDF for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

3D-SDF for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

PDB for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

3D PDB for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

SMILES for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

INCHI for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

Structure for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)

3D Structure for NP0209490 (1-{3'-heptyl-4-hydroxy-3h-spiro[2-benzofuran-1,2'-chromen]-5'-yl}nonan-1-one)