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

C20H23FO5S — CID 97264994

IUPACmethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
SMILESCOC(=O)C[C@H](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/t13-/m0/s1
InChIKeySROIINAMUBFVLN-ZDUSSCGKSA-N
MW394.46 g/mol
LogP4.47
Rot. Bonds8

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

methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate (PubChem CID 97264994) has the molecular formula C20H23FO5S and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
PubChem CID97264994
Molecular FormulaC20H23FO5S
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Namemethyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
SMILESCOC(=O)C[C@H](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/t13-/m0/s1
InChIKeySROIINAMUBFVLN-ZDUSSCGKSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate (CID 97264994) is methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate is COC(=O)C[C@H](CC(C)C)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
The InChIKey is SROIINAMUBFVLN-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate?
methyl (3S)-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 (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate is sourced from PubChem (CID 97264994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).