(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one

C19H20O3S — CID 101007135

IUPAC(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one
SMILESCOc1ccc([C@@H]2OC(C)(C)C(=O)[C@H]2Sc2ccccc2)cc1
InChIInChI=1S/C19H20O3S/c1-19(2)18(20)17(23-15-7-5-4-6-8-15)16(22-19)13-9-11-14(21-3)12-10-13/h4-12,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyWREWGELRKNVPNR-IRXDYDNUSA-N
MW328.43 g/mol
LogP4.28
Rot. Bonds4

About (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one

(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one (PubChem CID 101007135) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one.

Molecular Properties

Compound Name(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one
PubChem CID101007135
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one
SMILESCOc1ccc([C@@H]2OC(C)(C)C(=O)[C@H]2Sc2ccccc2)cc1
InChIInChI=1S/C19H20O3S/c1-19(2)18(20)17(23-15-7-5-4-6-8-15)16(22-19)13-9-11-14(21-3)12-10-13/h4-12,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyWREWGELRKNVPNR-IRXDYDNUSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-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 (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one?
The IUPAC name of (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one (CID 101007135) is (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one.
What is the SMILES notation for (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one?
The canonical SMILES for (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one is COc1ccc([C@@H]2OC(C)(C)C(=O)[C@H]2Sc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one?
The InChIKey is WREWGELRKNVPNR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20O3S/c1-19(2)18(20)17(23-15-7-5-4-6-8-15)16(22-19)13-9-11-14(21-3)12-10-13/h4-12,16-17H,1-3H3/t16-,17-/m0/s1.
What are the key properties of (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one?
(4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one has a molecular weight of 328.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-4-phenylsulfanyloxolan-3-one is sourced from PubChem (CID 101007135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).