(4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one

C23H26O4S — CID 10668574

IUPAC(4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
SMILESCC1(CCC2OCCCO2)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C23H26O4S/c1-23(14-13-19-25-15-8-16-26-19)22(24)21(28-18-11-6-3-7-12-18)20(27-23)17-9-4-2-5-10-17/h2-7,9-12,19-21H,8,13-16H2,1H3/t20-,21-,23?/m1/s1
InChIKeyXXJXNZHGLPNQET-OJOWTSHBSA-N
MW398.52 g/mol
LogP4.79
Rot. Bonds6

About (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one

(4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one (PubChem CID 10668574) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
PubChem CID10668574
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name(4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
SMILESCC1(CCC2OCCCO2)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C23H26O4S/c1-23(14-13-19-25-15-8-16-26-19)22(24)21(28-18-11-6-3-7-12-18)20(27-23)17-9-4-2-5-10-17/h2-7,9-12,19-21H,8,13-16H2,1H3/t20-,21-,23?/m1/s1
InChIKeyXXJXNZHGLPNQET-OJOWTSHBSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-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

Related Compounds

(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
CID 122363978
(5R)-2,2-dimethyl-5-phenyl-4-phenylsulfanyloxolan-3-one
CID 134877399
Methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate
CID 57234801
2-[(4-Methylsulfanylphenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxy-2,3-dihydropyran-4-one
CID 141575656
(4R,5R)-2,2-dimethyl-5-phenyl-4-phenylsulfanyloxolan-3-one
CID 10590205
(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
CID 10591229
(4R,5R)-2-methyl-5-phenyl-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)oxolan-3-one
CID 10622045
(4S,5R)-2,2-dimethyl-5-phenyl-4-phenylsulfanyloxolan-3-one
CID 10709214
(4R,5R)-4-(benzenesulfinyl)-2,2-dimethyl-5-phenyloxolan-3-one
CID 10781570
(2R,4S,5R)-2,4-diethyl-2,4-diphenyl-5-phenylsulfanyloxolan-3-one
CID 10787312
(2R,3R)-2-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 10806955
methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 10991078

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
The IUPAC name of (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one (CID 10668574) is (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one.
What is the SMILES notation for (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
The canonical SMILES for (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one is CC1(CCC2OCCCO2)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O.
What is the InChIKey of (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
The InChIKey is XXJXNZHGLPNQET-OJOWTSHBSA-N. The full InChI is InChI=1S/C23H26O4S/c1-23(14-13-19-25-15-8-16-26-19)22(24)21(28-18-11-6-3-7-12-18)20(27-23)17-9-4-2-5-10-17/h2-7,9-12,19-21H,8,13-16H2,1H3/t20-,21-,23?/m1/s1.
What are the key properties of (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
(4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one has a molecular weight of 398.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one is sourced from PubChem (CID 10668574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).