methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate

C18H16O4S — CID 10991078

IUPACmethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(Sc2ccccc2)C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C18H16O4S/c1-21-17(19)14-15(12-8-4-2-5-9-12)22-18(20)16(14)23-13-10-6-3-7-11-13/h2-11,14-16H,1H3/t14-,15+,16?/m1/s1
InChIKeyRNLIYLJAWSMGLM-YSPPHNQVSA-N
MW328.39 g/mol
LogP3.23
Rot. Bonds4

About methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate

methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate (PubChem CID 10991078) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
PubChem CID10991078
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Namemethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(Sc2ccccc2)C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C18H16O4S/c1-21-17(19)14-15(12-8-4-2-5-9-12)22-18(20)16(14)23-13-10-6-3-7-11-13/h2-11,14-16H,1H3/t14-,15+,16?/m1/s1
InChIKeyRNLIYLJAWSMGLM-YSPPHNQVSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-6-(3-methylbutyl)-6-phenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53787758
(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
CID 16725261
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Benzenecarbothioic acid, 4-methyl-, S-((tetrahydro-2-oxo-4-phenyl-3-furanyl)methyl) ester
CID 3062477
Tetramic acid, 72
CID 91899482
Tetramic acid, 74
CID 91899483
Ethyl 4-methylidene-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 44265300
(3S,5R)-3-fluoro-5-phenyl-3-phenylsulfanyloxolan-2-one
CID 11748209
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
CID 46930651
Methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
CID 86244838
methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11374694

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate?
The IUPAC name of methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate (CID 10991078) is methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate is COC(=O)[C@H]1C(Sc2ccccc2)C(=O)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate?
The InChIKey is RNLIYLJAWSMGLM-YSPPHNQVSA-N. The full InChI is InChI=1S/C18H16O4S/c1-21-17(19)14-15(12-8-4-2-5-9-12)22-18(20)16(14)23-13-10-6-3-7-11-13/h2-11,14-16H,1H3/t14-,15+,16?/m1/s1.
What are the key properties of methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate?
methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate is sourced from PubChem (CID 10991078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).