cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol

C28H44O2 — CID 126549786

IUPACcis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C(=C)[C@@H]1O
InChIInChI=1S/C28H44O2/c1-18(2)9-7-10-19(3)24-14-15-25-22(11-8-16-28(24,25)6)12-13-23-17-26(29)21(5)27(30)20(23)4/h12-13,18-19,24-27,29-30H,4-5,7-11,14-17H2,1-3,6H3/b22-12+,23-13-/t19?,24-,25+,26-,27-,28-/m1/s1
InChIKeySIZJSURQNFOXQM-PFWQWHOYSA-N
MW412.66 g/mol
LogP6.76
Rot. Bonds6

About cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol

cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol (PubChem CID 126549786) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
PubChem CID126549786
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Namecis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C(=C)[C@@H]1O
InChIInChI=1S/C28H44O2/c1-18(2)9-7-10-19(3)24-14-15-25-22(11-8-16-28(24,25)6)12-13-23-17-26(29)21(5)27(30)20(23)4/h12-13,18-19,24-27,29-30H,4-5,7-11,14-17H2,1-3,6H3/b22-12+,23-13-/t19?,24-,25+,26-,27-,28-/m1/s1
InChIKeySIZJSURQNFOXQM-PFWQWHOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,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]-2,4-dimethylidenecyclohexane-1,3-diol
CID 126510121
(1R,5E)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
CID 130385273
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
CID 121290072
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
CID 89472487
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171156750
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
(3R,5Z)-5-[(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]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1S,3R,5E)-5-[(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]-4-methylidenecyclohexane-1,3-diol
CID 5283723
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599246
trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 146170511

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol?
The IUPAC name of cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol (CID 126549786) is cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol.
What is the SMILES notation for cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol?
The canonical SMILES for cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C(=C)[C@@H]1O.
What is the InChIKey of cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol?
The InChIKey is SIZJSURQNFOXQM-PFWQWHOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-18(2)9-7-10-19(3)24-14-15-25-22(11-8-16-28(24,25)6)12-13-23-17-26(29)21(5)27(30)20(23)4/h12-13,18-19,24-27,29-30H,4-5,7-11,14-17H2,1-3,6H3/b22-12+,23-13-/t19?,24-,25+,26-,27-,28-/m1/s1.
What are the key properties of cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol?
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol has a molecular weight of 412.66 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol is sourced from PubChem (CID 126549786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).