6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol

C32H56O3 — CID 143298720

IUPAC6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
SMILESCC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCCC(O)C3)CCCC21C
InChIInChI=1S/C32H56O3/c1-29(2,34)18-9-20-31(5,21-10-19-30(3,4)35)28-17-16-27-25(12-8-22-32(27,28)6)15-14-24-11-7-13-26(33)23-24/h14-15,26-28,33-35H,7-13,16-23H2,1-6H3/b24-14-,25-15+
InChIKeyAZLLMDYGXUXDIV-WJVNUPORSA-N
MW488.80 g/mol
LogP7.88
Rot. Bonds10

About 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol

6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol (PubChem CID 143298720) has the molecular formula C32H56O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol.

Molecular Properties

Compound Name6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
PubChem CID143298720
Molecular FormulaC32H56O3
Molecular Weight488.80 g/mol
Exact Mass488.42
IUPAC Name6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
SMILESCC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCCC(O)C3)CCCC21C
InChIInChI=1S/C32H56O3/c1-29(2,34)18-9-20-31(5,21-10-19-30(3,4)35)28-17-16-27-25(12-8-22-32(27,28)6)15-14-24-11-7-13-26(33)23-24/h14-15,26-28,33-35H,7-13,16-23H2,1-6H3/b24-14-,25-15+
InChIKeyAZLLMDYGXUXDIV-WJVNUPORSA-N
XLogP7.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol with MolForge

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Related Compounds

(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
CID 143026058
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89194952
(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080435
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080500
6-[(1R,7aR)-4-[(2Z)-2-[(3R,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 87495972
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 91306154
(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87496257
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E)-5-hydroxy-5-methylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143539657
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 90935903
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol
CID 143026045
(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89295447

Frequently Asked Questions

What is the IUPAC name of 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
The IUPAC name of 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol (CID 143298720) is 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol.
What is the SMILES notation for 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
The canonical SMILES for 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol is CC(C)(O)CCCC(C)(CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCCC(O)C3)CCCC21C.
What is the InChIKey of 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
The InChIKey is AZLLMDYGXUXDIV-WJVNUPORSA-N. The full InChI is InChI=1S/C32H56O3/c1-29(2,34)18-9-20-31(5,21-10-19-30(3,4)35)28-17-16-27-25(12-8-22-32(27,28)6)15-14-24-11-7-13-26(33)23-24/h14-15,26-28,33-35H,7-13,16-23H2,1-6H3/b24-14-,25-15+.
What are the key properties of 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol?
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol has a molecular weight of 488.80 g/mol, XLogP of 7.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol is sourced from PubChem (CID 143298720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).