4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid

C27H22O6S — CID 54737104

IUPAC4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C27H22O6S/c28-22-16-24(33-27(31)25(22)34-15-14-18-6-2-1-3-7-18)21-8-4-5-9-23(21)32-17-19-10-12-20(13-11-19)26(29)30/h1-13,16,28H,14-15,17H2,(H,29,30)
InChIKeyLKLWYRQYDSCGAV-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.62
Rot. Bonds9

About 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid

4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 54737104) has the molecular formula C27H22O6S and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
PubChem CID54737104
Molecular FormulaC27H22O6S
Molecular Weight474.53 g/mol
Exact Mass474.11
IUPAC Name4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C27H22O6S/c28-22-16-24(33-27(31)25(22)34-15-14-18-6-2-1-3-7-18)21-8-4-5-9-23(21)32-17-19-10-12-20(13-11-19)26(29)30/h1-13,16,28H,14-15,17H2,(H,29,30)
InChIKeyLKLWYRQYDSCGAV-UHFFFAOYSA-N
XLogP5.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid (CID 54737104) is 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is LKLWYRQYDSCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6S/c28-22-16-24(33-27(31)25(22)34-15-14-18-6-2-1-3-7-18)21-8-4-5-9-23(21)32-17-19-10-12-20(13-11-19)26(29)30/h1-13,16,28H,14-15,17H2,(H,29,30).
What are the key properties of 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid?
4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 474.53 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 54737104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).