NP-MRD: Showing NP-Card for 6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one (NP0189371)

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Record Information

Version

2.0

Created at

2022-09-04 05:50:47 UTC

Updated at

2022-09-04 05:50:47 UTC

NP-MRD ID

NP0189371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

Description

6-[2-(But-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on 6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207502D          

 27 29  0  0  0  0            999 V2000
    3.3104    1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    3.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -0.6357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004   -2.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.1266   -4.7364   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -3.5822   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -2.7601   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.0450   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.5656    0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0881   -0.2731   -0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6131    0.5939    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.9436    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    0.5927   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    1.0421   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    1.9157    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    0.6590   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    1.1504   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.0909   -2.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.4478   -0.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8600    1.9419   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.6247   -1.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6686    1.7625   -2.7485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    2.7152   -0.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3519    3.2710   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    3.7035    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    1.4208    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.2203   -0.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7440   -0.9102    0.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6782   -2.2534    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.7314    1.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8157   -2.5281    2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -4.3329   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.3683   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -5.3079   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -3.4061    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -3.8699   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4375   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.1448   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.6990    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.5310   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.9529    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.6110    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.0434   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    2.9036    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    1.4305    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    2.1751    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    2.2636   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    0.7260   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.8140   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.2280   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    2.3222    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.0286   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    3.6611   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    3.1847   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    4.3663   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.7660   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    3.3089    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.5499    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.2595    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -0.0744   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -0.9007    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -1.7532    3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -3.1171    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -3.0946    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 26  5  1  0
 23 15  1  0
 26 24  1  0
  1 28  1  0
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  4 32  1  0
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 24 57  1  1
 27 58  1  0
 27 59  1  0
 27 60  1  0
M  END


  Mrv1652309042207502D          

 27 29  0  0  0  0            999 V2000
    3.3104    1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    3.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -0.6357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004   -2.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C1C(C=CC=C(C)C(C)=O)C2CC(Cl)C(C)(O)CC2C2OC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H33ClO3/c1-7-13(2)20-16(10-8-9-14(3)15(4)25)17-11-19(24)22(5,26)12-18(17)21-23(20,6)27-21/h7-10,16-21,26H,11-12H2,1-6H3

> <INCHI_KEY>
CVRAYWZAMFZKCQ-UHFFFAOYSA-N

> <FORMULA>
C23H33ClO3

> <MOLECULAR_WEIGHT>
392.96

> <EXACT_MASS>
392.2118226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.7807398503532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

> <JCHEM_LOGP>
4.140699444666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.602529162414136

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.012388157314518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2307809318738236

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
112.71360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.179   3.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.650   3.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.038   1.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.508   1.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.956   0.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.485   0.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.097   2.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.627   2.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.239   3.936   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.769   4.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.687   2.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.381   5.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.911   5.703   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.463   6.763   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.403  -0.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.933  -0.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.851  -1.363   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      11.381  -1.187   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       9.239  -2.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.737  -3.134   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.147  -4.314   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.709  -2.953   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.791  -1.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.262  -1.893   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.732  -2.070   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.344  -0.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.930  -0.045   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    6   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24    5   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃ClO₃

Average Mass

392.9600 Da

Monoisotopic Mass

392.21182 Da

IUPAC Name

6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

Traditional Name

6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

CAS Registry Number

Not Available

SMILES

CC=C(C)C1C(C=CC=C(C)C(C)=O)C2CC(Cl)C(C)(O)CC2C2OC12C

InChI Identifier

InChI=1S/C23H33ClO3/c1-7-13(2)20-16(10-8-9-14(3)15(4)25)17-11-19(24)22(5,26)12-18(17)21-23(20,6)27-21/h7-10,16-21,26H,11-12H2,1-6H3

InChI Key

CVRAYWZAMFZKCQ-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Chlorohydrin
Halohydrin
Ketone
Ether
Oxirane
Dialkyl ether
Oxacycle
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organochloride
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.14	ChemAxon
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.71 m³·mol⁻¹	ChemAxon
Polarizability	44.78 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85081018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one (NP0189371)

MOL for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

3D MOL for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

3D SDF for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

3D-SDF for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

PDB for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

3D PDB for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

SMILES for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

INCHI for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

Structure for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)

3D Structure for NP0189371 (6-[2-(but-2-en-2-yl)-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one)