methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate

C20H23FO5S — CID 71704691

IUPACmethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)C)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C20H23FO5S/c1-12(2)8-13(9-18(23)25-3)20-19(24)16(22)10-14(26-20)11-27-17-7-5-4-6-15(17)21/h4-7,10,12-13,24H,8-9,11H2,1-3H3
InChIKeySROIINAMUBFVLN-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.47
Rot. Bonds8

About methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate

methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate (PubChem CID 71704691) has the molecular formula C20H23FO5S and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
PubChem CID71704691
Molecular FormulaC20H23FO5S
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)C)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C20H23FO5S/c1-12(2)8-13(9-18(23)25-3)20-19(24)16(22)10-14(26-20)11-27-17-7-5-4-6-15(17)21/h4-7,10,12-13,24H,8-9,11H2,1-3H3
InChIKeySROIINAMUBFVLN-UHFFFAOYSA-N
XLogP4.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate 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]-5-methylhexanoate?
The IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate (CID 71704691) is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate.
What is the SMILES notation for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
The canonical SMILES for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate is COC(=O)CC(CC(C)C)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
The InChIKey is SROIINAMUBFVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO5S/c1-12(2)8-13(9-18(23)25-3)20-19(24)16(22)10-14(26-20)11-27-17-7-5-4-6-15(17)21/h4-7,10,12-13,24H,8-9,11H2,1-3H3.
What are the key properties of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate has a molecular weight of 394.46 g/mol, XLogP of 4.47, 8 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]-5-methylhexanoate is sourced from PubChem (CID 71704691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).