(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one

C17H20O — CID 102497509

IUPAC(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESCc1ccc([C@H]2[C@H](C)C(=O)C3=CCCC[C@@H]32)cc1
InChIInChI=1S/C17H20O/c1-11-7-9-13(10-8-11)16-12(2)17(18)15-6-4-3-5-14(15)16/h6-10,12,14,16H,3-5H2,1-2H3/t12-,14-,16+/m0/s1
InChIKeyBRUOLTCODCDUEU-DUVNUKRYSA-N
MW240.35 g/mol
LogP4.02
Rot. Bonds1

About (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one

(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one (PubChem CID 102497509) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one.

Molecular Properties

Compound Name(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one
PubChem CID102497509
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESCc1ccc([C@H]2[C@H](C)C(=O)C3=CCCC[C@@H]32)cc1
InChIInChI=1S/C17H20O/c1-11-7-9-13(10-8-11)16-12(2)17(18)15-6-4-3-5-14(15)16/h6-10,12,14,16H,3-5H2,1-2H3/t12-,14-,16+/m0/s1
InChIKeyBRUOLTCODCDUEU-DUVNUKRYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one 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 (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one?
The IUPAC name of (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one (CID 102497509) is (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one.
What is the SMILES notation for (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one?
The canonical SMILES for (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one is Cc1ccc([C@H]2[C@H](C)C(=O)C3=CCCC[C@@H]32)cc1.
What is the InChIKey of (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one?
The InChIKey is BRUOLTCODCDUEU-DUVNUKRYSA-N. The full InChI is InChI=1S/C17H20O/c1-11-7-9-13(10-8-11)16-12(2)17(18)15-6-4-3-5-14(15)16/h6-10,12,14,16H,3-5H2,1-2H3/t12-,14-,16+/m0/s1.
What are the key properties of (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one?
(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one has a molecular weight of 240.35 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one is sourced from PubChem (CID 102497509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).