(3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one

C18H17ClO2 — CID 3058346

IUPAC(3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
SMILESC[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t12-,16-,17+/m0/s1
InChIKeyQSAFSJAOPPHPTK-AFAVFJNCSA-N
MW300.79 g/mol
LogP4.54
Rot. Bonds2

About (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one

(3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one (PubChem CID 3058346) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one.

Molecular Properties

Compound Name(3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
PubChem CID3058346
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name(3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
SMILESC[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t12-,16-,17+/m0/s1
InChIKeyQSAFSJAOPPHPTK-AFAVFJNCSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-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 (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
The IUPAC name of (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one (CID 3058346) is (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one.
What is the SMILES notation for (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
The canonical SMILES for (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one is C[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1.
What is the InChIKey of (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
The InChIKey is QSAFSJAOPPHPTK-AFAVFJNCSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t12-,16-,17+/m0/s1.
What are the key properties of (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one?
(3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one has a molecular weight of 300.79 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one is sourced from PubChem (CID 3058346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).