(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

C32H58O — CID 144512910

IUPAC(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
SMILESC=C1C(CC)C/C(=C\C=C2/CCCC3(C)[C@@H](C(=C)CC)CC[C@@]23C)C[C@H]1O.CC.CC.CC
InChIInChI=1S/C26H40O.3C2H6/c1-7-18(3)23-13-15-25(5)22(10-9-14-26(23,25)6)12-11-20-16-21(8-2)19(4)24(27)17-20;3*1-2/h11-12,21,23-24,27H,3-4,7-10,13-17H2,1-2,5-6H3;3*1-2H3/b20-11+,22-12+;;;/t21?,23-,24-,25+,26?;;;/m1.../s1
InChIKeyPRYNAKSARVVDNX-DPVJXMOPSA-N
MW458.82 g/mol
LogP10.23
Rot. Bonds4

About (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

(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 (PubChem CID 144512910) has the molecular formula C32H58O and a molecular weight of 458.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144512910
Molecular FormulaC32H58O
Molecular Weight458.82 g/mol
Exact Mass458.45
IUPAC Name(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
SMILESC=C1C(CC)C/C(=C\C=C2/CCCC3(C)[C@@H](C(=C)CC)CC[C@@]23C)C[C@H]1O.CC.CC.CC
InChIInChI=1S/C26H40O.3C2H6/c1-7-18(3)23-13-15-25(5)22(10-9-14-26(23,25)6)12-11-20-16-21(8-2)19(4)24(27)17-20;3*1-2/h11-12,21,23-24,27H,3-4,7-10,13-17H2,1-2,5-6H3;3*1-2H3/b20-11+,22-12+;;;/t21?,23-,24-,25+,26?;;;/m1.../s1
InChIKeyPRYNAKSARVVDNX-DPVJXMOPSA-N
XLogP10.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 510.23
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-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 143234296
5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 123873101
(3Z)-3-[(2E)-2-[1-(3,3-difluoropropyl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142841172
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
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
(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
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 98044057
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,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 166640076

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(CC)C/C(=C\C=C2/CCCC3(C)[C@@H](C(=C)CC)CC[C@@]23C)C[C@H]1O.CC.CC.CC.
What is the InChIKey of (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?
The InChIKey is PRYNAKSARVVDNX-DPVJXMOPSA-N. The full InChI is InChI=1S/C26H40O.3C2H6/c1-7-18(3)23-13-15-25(5)22(10-9-14-26(23,25)6)12-11-20-16-21(8-2)19(4)24(27)17-20;3*1-2/h11-12,21,23-24,27H,3-4,7-10,13-17H2,1-2,5-6H3;3*1-2H3/b20-11+,22-12+;;;/t21?,23-,24-,25+,26?;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 458.82 g/mol, XLogP of 10.23, 4 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-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol;ethane is sourced from PubChem (CID 144512910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).