(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol

C27H46O — CID 142820667

IUPAC(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
SMILESCC(C)CCCC(C)C1CCC2/C(=C/C=C3/CC[C@H](C)C(O)C3)CCCC21C
InChIInChI=1S/C27H46O/c1-19(2)8-6-9-20(3)24-15-16-25-23(10-7-17-27(24,25)5)14-13-22-12-11-21(4)26(28)18-22/h13-14,19-21,24-26,28H,6-12,15-18H2,1-5H3/b22-13-,23-14+/t20?,21-,24?,25?,26?,27?/m0/s1
InChIKeyVTEXUGGPXTZUSO-XTKXEWFTSA-N
MW386.66 g/mol
LogP7.70
Rot. Bonds6

About (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol

(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol (PubChem CID 142820667) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
PubChem CID142820667
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
SMILESCC(C)CCCC(C)C1CCC2/C(=C/C=C3/CC[C@H](C)C(O)C3)CCCC21C
InChIInChI=1S/C27H46O/c1-19(2)8-6-9-20(3)24-15-16-25-23(10-7-17-27(24,25)5)14-13-22-12-11-21(4)26(28)18-22/h13-14,19-21,24-26,28H,6-12,15-18H2,1-5H3/b22-13-,23-14+/t20?,21-,24?,25?,26?,27?/m0/s1
InChIKeyVTEXUGGPXTZUSO-XTKXEWFTSA-N
XLogP7.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol with MolForge

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Related Compounds

5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,3-dimethylcyclohexan-1-ol
CID 123712759
trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
CID 142089424
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
(1R,2R,3R,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,2-dimethylcyclohexane-1,3-diol
CID 89224567
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 123637139
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
cis-(1S,2R,4Z)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 5283725
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88891634
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
(1R,2R,3S,5Z)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2,3-triol
CID 88817151

Frequently Asked Questions

What is the IUPAC name of (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
The IUPAC name of (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol (CID 142820667) is (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol.
What is the SMILES notation for (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
The canonical SMILES for (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol is CC(C)CCCC(C)C1CCC2/C(=C/C=C3/CC[C@H](C)C(O)C3)CCCC21C.
What is the InChIKey of (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
The InChIKey is VTEXUGGPXTZUSO-XTKXEWFTSA-N. The full InChI is InChI=1S/C27H46O/c1-19(2)8-6-9-20(3)24-15-16-25-23(10-7-17-27(24,25)5)14-13-22-12-11-21(4)26(28)18-22/h13-14,19-21,24-26,28H,6-12,15-18H2,1-5H3/b22-13-,23-14+/t20?,21-,24?,25?,26?,27?/m0/s1.
What are the key properties of (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol has a molecular weight of 386.66 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol is sourced from PubChem (CID 142820667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).