(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C27H44O3 — CID 130348600

IUPAC(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1C(O)C/C(=C\C=C2/CCCC3(C)C(C[C@H](C)CCC(C)(C)O)CCC23)C[C@H]1O
InChIInChI=1S/C27H44O3/c1-18(12-14-26(3,4)30)15-22-10-11-23-21(7-6-13-27(22,23)5)9-8-20-16-24(28)19(2)25(29)17-20/h8-9,18,22-25,28-30H,2,6-7,10-17H2,1,3-5H3/b20-8-,21-9+/t18-,22?,23?,24-,25?,27?/m1/s1
InChIKeyOLRJRIOSMDFCLL-XAHHWZNPSA-N
MW416.65 g/mol
LogP5.70
Rot. Bonds6

About (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 130348600) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID130348600
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1C(O)C/C(=C\C=C2/CCCC3(C)C(C[C@H](C)CCC(C)(C)O)CCC23)C[C@H]1O
InChIInChI=1S/C27H44O3/c1-18(12-14-26(3,4)30)15-22-10-11-23-21(7-6-13-27(22,23)5)9-8-20-16-24(28)19(2)25(29)17-20/h8-9,18,22-25,28-30H,2,6-7,10-17H2,1,3-5H3/b20-8-,21-9+/t18-,22?,23?,24-,25?,27?/m1/s1
InChIKeyOLRJRIOSMDFCLL-XAHHWZNPSA-N
XLogP5.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123608287
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123923851
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348592
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91376892
trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143925045
trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 53464699
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
5-[(2E)-2-[1-[1-(3-hydroxy-2,3-dimethylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 156963766
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123892950

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 130348600) is (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1C(O)C/C(=C\C=C2/CCCC3(C)C(C[C@H](C)CCC(C)(C)O)CCC23)C[C@H]1O.
What is the InChIKey of (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is OLRJRIOSMDFCLL-XAHHWZNPSA-N. The full InChI is InChI=1S/C27H44O3/c1-18(12-14-26(3,4)30)15-22-10-11-23-21(7-6-13-27(22,23)5)9-8-20-16-24(28)19(2)25(29)17-20/h8-9,18,22-25,28-30H,2,6-7,10-17H2,1,3-5H3/b20-8-,21-9+/t18-,22?,23?,24-,25?,27?/m1/s1.
What are the key properties of (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 416.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 130348600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).