methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate

C22H20O5S — CID 97263954

IUPACmethyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C22H20O5S/c1-26-20(24)13-18(15-8-4-2-5-9-15)22-21(25)19(23)12-16(27-22)14-28-17-10-6-3-7-11-17/h2-12,18,25H,13-14H2,1H3/t18-/m0/s1
InChIKeyVBAFFRNBPOXUHT-SFHVURJKSA-N
MW396.46 g/mol
LogP4.33
Rot. Bonds7

About methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate

methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate (PubChem CID 97263954) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
PubChem CID97263954
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Namemethyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C22H20O5S/c1-26-20(24)13-18(15-8-4-2-5-9-15)22-21(25)19(23)12-16(27-22)14-28-17-10-6-3-7-11-17/h2-12,18,25H,13-14H2,1H3/t18-/m0/s1
InChIKeyVBAFFRNBPOXUHT-SFHVURJKSA-N
XLogP4.33
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate 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

methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
CID 97266887
methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97263429
methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
CID 91973157
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71706667
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
CID 91973155

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate (CID 97263954) is methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1oc(CSc2ccccc2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate?
The InChIKey is VBAFFRNBPOXUHT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20O5S/c1-26-20(24)13-18(15-8-4-2-5-9-15)22-21(25)19(23)12-16(27-22)14-28-17-10-6-3-7-11-17/h2-12,18,25H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate?
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate has a molecular weight of 396.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 97263954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).