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

C19H21FO5S — CID 97265942

IUPACmethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](c1oc(CSc2ccccc2F)cc(=O)c1O)C(C)C
InChIInChI=1S/C19H21FO5S/c1-11(2)13(9-17(22)24-3)19-18(23)15(21)8-12(25-19)10-26-16-7-5-4-6-14(16)20/h4-8,11,13,23H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyGOLPJQPSMKAQMG-ZDUSSCGKSA-N
MW380.44 g/mol
LogP4.08
Rot. Bonds7

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

methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate (PubChem CID 97265942) has the molecular formula C19H21FO5S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
PubChem CID97265942
Molecular FormulaC19H21FO5S
Molecular Weight380.44 g/mol
Exact Mass380.11
IUPAC Namemethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](c1oc(CSc2ccccc2F)cc(=O)c1O)C(C)C
InChIInChI=1S/C19H21FO5S/c1-11(2)13(9-17(22)24-3)19-18(23)15(21)8-12(25-19)10-26-16-7-5-4-6-14(16)20/h4-8,11,13,23H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyGOLPJQPSMKAQMG-ZDUSSCGKSA-N
XLogP4.08
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate with MolForge

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Related Compounds

Methyl 6-[2-(4-fluorophenyl)sulfanylethyl]-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90335639
methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
CID 134832311
methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(3,4,5-trifluorophenyl)propanoate
CID 71703487
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-5-methylhexanoate
CID 71704691
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(thiophen-3-yl)propanoate
CID 71706805
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-4-methylpentanoate
CID 71707379
methyl 3-(6-{[(2,4-difluorophenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)-4-methylpentanoate
CID 71707679
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71708283
methyl 3-(4-fluorophenyl)-3-(3-hydroxy-4-oxo-6-((phenylthio)methyl)-4H-pyran-2-yl)propanoate
CID 71709115
methyl 3-(4-fluorophenyl)-3-(6-{[(4-fluorophenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)propanoate
CID 91973146
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
CID 97264471
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
CID 97264472

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate (CID 97265942) is methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate is COC(=O)C[C@H](c1oc(CSc2ccccc2F)cc(=O)c1O)C(C)C.
What is the InChIKey of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The InChIKey is GOLPJQPSMKAQMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FO5S/c1-11(2)13(9-17(22)24-3)19-18(23)15(21)8-12(25-19)10-26-16-7-5-4-6-14(16)20/h4-8,11,13,23H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate has a molecular weight of 380.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methylpentanoate is sourced from PubChem (CID 97265942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).