3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol

C27H42O — CID 156963190

IUPAC3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C(/C=C/C3=CCCC(O)C3)=CCCC21C
InChIInChI=1S/C27H42O/c1-19(2)20(3)11-12-21(4)25-15-16-26-23(9-7-17-27(25,26)5)14-13-22-8-6-10-24(28)18-22/h8-9,11-14,19-21,24-26,28H,6-7,10,15-18H2,1-5H3/b12-11+,14-13+
InChIKeyZVHJKZDODLVSDJ-LDHFCIDVSA-N
MW382.63 g/mol
LogP7.25
Rot. Bonds6

About 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol

3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol (PubChem CID 156963190) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol
PubChem CID156963190
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C(/C=C/C3=CCCC(O)C3)=CCCC21C
InChIInChI=1S/C27H42O/c1-19(2)20(3)11-12-21(4)25-15-16-26-23(9-7-17-27(25,26)5)14-13-22-8-6-10-24(28)18-22/h8-9,11-14,19-21,24-26,28H,6-7,10,15-18H2,1-5H3/b12-11+,14-13+
InChIKeyZVHJKZDODLVSDJ-LDHFCIDVSA-N
XLogP7.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 20838734
(1S)-3-[2-[(1S,3aR,7aS)-1-(1-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 123336594
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(3S,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91743901
(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
(10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
CID 146159234

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol?
The IUPAC name of 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol (CID 156963190) is 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol.
What is the SMILES notation for 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol?
The canonical SMILES for 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol is CC(C)C(C)/C=C/C(C)C1CCC2C(/C=C/C3=CCCC(O)C3)=CCCC21C.
What is the InChIKey of 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol?
The InChIKey is ZVHJKZDODLVSDJ-LDHFCIDVSA-N. The full InChI is InChI=1S/C27H42O/c1-19(2)20(3)11-12-21(4)25-15-16-26-23(9-7-17-27(25,26)5)14-13-22-8-6-10-24(28)18-22/h8-9,11-14,19-21,24-26,28H,6-7,10,15-18H2,1-5H3/b12-11+,14-13+.
What are the key properties of 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol?
3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol has a molecular weight of 382.63 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 156963190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).