(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C21H30O3S — CID 59886632

IUPAC(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCCS(=O)(=O)c1ccccc1)C1=CCC2C(O)CCC[C@]12C
InChIInChI=1S/C21H30O3S/c1-16(8-7-15-25(23,24)17-9-4-3-5-10-17)18-12-13-19-20(22)11-6-14-21(18,19)2/h3-5,9-10,12,16,19-20,22H,6-8,11,13-15H2,1-2H3/t16-,19?,20?,21-/m1/s1
InChIKeyIAGRPHQNNCOHTE-XZSMBWTPSA-N
MW362.54 g/mol
LogP4.37
Rot. Bonds6

About (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 59886632) has the molecular formula C21H30O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID59886632
Molecular FormulaC21H30O3S
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCCS(=O)(=O)c1ccccc1)C1=CCC2C(O)CCC[C@]12C
InChIInChI=1S/C21H30O3S/c1-16(8-7-15-25(23,24)17-9-4-3-5-10-17)18-12-13-19-20(22)11-6-14-21(18,19)2/h3-5,9-10,12,16,19-20,22H,6-8,11,13-15H2,1-2H3/t16-,19?,20?,21-/m1/s1
InChIKeyIAGRPHQNNCOHTE-XZSMBWTPSA-N
XLogP4.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 59886632) is (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CCCS(=O)(=O)c1ccccc1)C1=CCC2C(O)CCC[C@]12C.
What is the InChIKey of (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is IAGRPHQNNCOHTE-XZSMBWTPSA-N. The full InChI is InChI=1S/C21H30O3S/c1-16(8-7-15-25(23,24)17-9-4-3-5-10-17)18-12-13-19-20(22)11-6-14-21(18,19)2/h3-5,9-10,12,16,19-20,22H,6-8,11,13-15H2,1-2H3/t16-,19?,20?,21-/m1/s1.
What are the key properties of (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 362.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 59886632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).