methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate

C21H20O6S — CID 97265575

IUPACmethyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(C)o1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C21H20O6S/c1-13-8-9-18(26-13)16(11-19(23)25-2)21-20(24)17(22)10-14(27-21)12-28-15-6-4-3-5-7-15/h3-10,16,24H,11-12H2,1-2H3/t16-/m1/s1
InChIKeyLDMXPJPFDCSTKM-MRXNPFEDSA-N
MW400.45 g/mol
LogP4.23
Rot. Bonds7

About methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate

methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate (PubChem CID 97265575) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
PubChem CID97265575
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Namemethyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(C)o1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C21H20O6S/c1-13-8-9-18(26-13)16(11-19(23)25-2)21-20(24)17(22)10-14(27-21)12-28-15-6-4-3-5-7-15/h3-10,16,24H,11-12H2,1-2H3/t16-/m1/s1
InChIKeyLDMXPJPFDCSTKM-MRXNPFEDSA-N
XLogP4.23
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?
The IUPAC name of methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate (CID 97265575) is methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate is COC(=O)C[C@H](c1ccc(C)o1)c1oc(CSc2ccccc2)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?
The InChIKey is LDMXPJPFDCSTKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20O6S/c1-13-8-9-18(26-13)16(11-19(23)25-2)21-20(24)17(22)10-14(27-21)12-28-15-6-4-3-5-7-15/h3-10,16,24H,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate has a molecular weight of 400.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 97265575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).