methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate

C20H17FO6S — CID 97266310

IUPACmethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C20H17FO6S/c1-25-18(23)10-13(16-6-4-8-26-16)20-19(24)15(22)9-12(27-20)11-28-17-7-3-2-5-14(17)21/h2-9,13,24H,10-11H2,1H3/t13-/m0/s1
InChIKeyKWKZSZSDEVRRJU-ZDUSSCGKSA-N
MW404.42 g/mol
LogP4.06
Rot. Bonds7

About methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate

methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate (PubChem CID 97266310) has the molecular formula C20H17FO6S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
PubChem CID97266310
Molecular FormulaC20H17FO6S
Molecular Weight404.42 g/mol
Exact Mass404.07
IUPAC Namemethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C20H17FO6S/c1-25-18(23)10-13(16-6-4-8-26-16)20-19(24)15(22)9-12(27-20)11-28-17-7-3-2-5-14(17)21/h2-9,13,24H,10-11H2,1H3/t13-/m0/s1
InChIKeyKWKZSZSDEVRRJU-ZDUSSCGKSA-N
XLogP4.06
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97263429
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate
CID 97266511
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
CID 71704691
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
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-(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 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
CID 91973157
methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97267015
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate (CID 97266310) is methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate is COC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
The InChIKey is KWKZSZSDEVRRJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17FO6S/c1-25-18(23)10-13(16-6-4-8-26-16)20-19(24)15(22)9-12(27-20)11-28-17-7-3-2-5-14(17)21/h2-9,13,24H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate has a molecular weight of 404.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate is sourced from PubChem (CID 97266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).