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

C19H21FO5S — CID 71707379

IUPACmethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOC(=O)CC(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
InChIKeyGOLPJQPSMKAQMG-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.08
Rot. Bonds7

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

methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate (PubChem CID 71707379) has the molecular formula C19H21FO5S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
PubChem CID71707379
Molecular FormulaC19H21FO5S
Molecular Weight380.44 g/mol
Exact Mass380.11
IUPAC Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOC(=O)CC(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
InChIKeyGOLPJQPSMKAQMG-UHFFFAOYSA-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 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate (CID 71707379) is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The canonical SMILES for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate is COC(=O)CC(c1oc(CSc2ccccc2F)cc(=O)c1O)C(C)C.
What is the InChIKey of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The InChIKey is GOLPJQPSMKAQMG-UHFFFAOYSA-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.
What are the key properties of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
methyl 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 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate is sourced from PubChem (CID 71707379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).