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

C20H17FO6S — CID 97263429

IUPACmethyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O
InChIInChI=1S/C20H17FO6S/c1-25-18(23)10-15(17-3-2-8-26-17)20-19(24)16(22)9-13(27-20)11-28-14-6-4-12(21)5-7-14/h2-9,15,24H,10-11H2,1H3/t15-/m0/s1
InChIKeyFNQGRMQYUHFCHU-HNNXBMFYSA-N
MW404.42 g/mol
LogP4.06
Rot. Bonds7

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

methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate (PubChem CID 97263429) has the molecular formula C20H17FO6S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
PubChem CID97263429
Molecular FormulaC20H17FO6S
Molecular Weight404.42 g/mol
Exact Mass404.07
IUPAC Namemethyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O
InChIInChI=1S/C20H17FO6S/c1-25-18(23)10-15(17-3-2-8-26-17)20-19(24)16(22)9-13(27-20)11-28-14-6-4-12(21)5-7-14/h2-9,15,24H,10-11H2,1H3/t15-/m0/s1
InChIKeyFNQGRMQYUHFCHU-HNNXBMFYSA-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 (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266310
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
CID 97266887
methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71706667
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
CID 71704691
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate (CID 97263429) is methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate is COC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
The InChIKey is FNQGRMQYUHFCHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17FO6S/c1-25-18(23)10-15(17-3-2-8-26-17)20-19(24)16(22)9-13(27-20)11-28-14-6-4-12(21)5-7-14/h2-9,15,24H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate?
methyl (3S)-3-[6-[(4-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-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate is sourced from PubChem (CID 97263429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).