(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol

C28H48O — CID 42627703

IUPAC(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(CCC2=CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C28H48O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8,19-20,22,25-27,29H,7,9-18H2,1-6H3/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKeyCQJQTHQEFNZKDZ-FWTXJDITSA-N
MW400.69 g/mol
LogP8.09
Rot. Bonds8

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

(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol (PubChem CID 42627703) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol
PubChem CID42627703
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(CCC2=CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C28H48O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8,19-20,22,25-27,29H,7,9-18H2,1-6H3/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKeyCQJQTHQEFNZKDZ-FWTXJDITSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 58.09
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-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol (CID 42627703) is (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol is CC1=C(CCC2=CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)CC1.
What is the InChIKey of (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol?
The InChIKey is CQJQTHQEFNZKDZ-FWTXJDITSA-N. The full InChI is InChI=1S/C28H48O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8,19-20,22,25-27,29H,7,9-18H2,1-6H3/t20-,22+,25-,26+,27-,28+/m0/s1.
What are the key properties of (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol?
(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 400.69 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethyl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 42627703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).