(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol

C27H42O — CID 144512920

IUPAC(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol
SMILESC=C1C(CC)C/C(=C\C=C2/CCCC3(CC)[C@H]2CC[C@]3(C)C(=C)CC)C[C@H]1O
InChIInChI=1S/C27H42O/c1-7-19(4)26(6)16-14-24-23(11-10-15-27(24,26)9-3)13-12-21-17-22(8-2)20(5)25(28)18-21/h12-13,22,24-25,28H,4-5,7-11,14-18H2,1-3,6H3/b21-12+,23-13+/t22?,24-,25+,26+,27?/m0/s1
InChIKeyLLFDOFANEBHIBN-NMNTYBQKSA-N
MW382.63 g/mol
LogP7.54
Rot. Bonds5

About (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol

(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol (PubChem CID 144512920) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol
PubChem CID144512920
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol
SMILESC=C1C(CC)C/C(=C\C=C2/CCCC3(CC)[C@H]2CC[C@]3(C)C(=C)CC)C[C@H]1O
InChIInChI=1S/C27H42O/c1-7-19(4)26(6)16-14-24-23(11-10-15-27(24,26)9-3)13-12-21-17-22(8-2)20(5)25(28)18-21/h12-13,22,24-25,28H,4-5,7-11,14-18H2,1-3,6H3/b21-12+,23-13+/t22?,24-,25+,26+,27?/m0/s1
InChIKeyLLFDOFANEBHIBN-NMNTYBQKSA-N
XLogP7.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol;ethane
CID 144512910
trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89166320
(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-[(2E)-2-[(1R,3aS,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 59761048
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-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46901451
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R,3S)-3-(3-hydroxypropyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46919035
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-[(7aR)-1-[(2R)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 58386219
trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89075791

Frequently Asked Questions

What is the IUPAC name of (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol?
The IUPAC name of (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol (CID 144512920) is (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol?
The canonical SMILES for (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol is C=C1C(CC)C/C(=C\C=C2/CCCC3(CC)[C@H]2CC[C@]3(C)C(=C)CC)C[C@H]1O.
What is the InChIKey of (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol?
The InChIKey is LLFDOFANEBHIBN-NMNTYBQKSA-N. The full InChI is InChI=1S/C27H42O/c1-7-19(4)26(6)16-14-24-23(11-10-15-27(24,26)9-3)13-12-21-17-22(8-2)20(5)25(28)18-21/h12-13,22,24-25,28H,4-5,7-11,14-18H2,1-3,6H3/b21-12+,23-13+/t22?,24-,25+,26+,27?/m0/s1.
What are the key properties of (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol?
(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol has a molecular weight of 382.63 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-7a-ethyl-1-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 144512920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).