(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

C27H42O — CID 91844474

IUPAC(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@H]2C(/C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C
InChIInChI=1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12+/t21-,24-,25+,26-,27+/m0/s1
InChIKeyNBMBTEIQSCVAHQ-RXMRUOPJSA-N
MW382.63 g/mol
LogP7.54
Rot. Bonds6

About (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (PubChem CID 91844474) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
PubChem CID91844474
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@H]2C(/C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C
InChIInChI=1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12+/t21-,24-,25+,26-,27+/m0/s1
InChIKeyNBMBTEIQSCVAHQ-RXMRUOPJSA-N
XLogP7.54
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 ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (CID 91844474) is (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is CC(C)=CCC[C@H](C)[C@H]1CC[C@H]2C(/C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C.
What is the InChIKey of (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The InChIKey is NBMBTEIQSCVAHQ-RXMRUOPJSA-N. The full InChI is InChI=1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12+/t21-,24-,25+,26-,27+/m0/s1.
What are the key properties of (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 382.63 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 91844474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).