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

C21H18O6S — CID 54681177

IUPAC2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C21H18O6S/c22-17-12-18(15-6-8-16(9-7-15)26-13-19(23)24)27-21(25)20(17)28-11-10-14-4-2-1-3-5-14/h1-9,12,22H,10-11,13H2,(H,23,24)
InChIKeyZWVMLEVADZPJBJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.81
Rot. Bonds8

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

2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid (PubChem CID 54681177) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid
PubChem CID54681177
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Name2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C21H18O6S/c22-17-12-18(15-6-8-16(9-7-15)26-13-19(23)24)27-21(25)20(17)28-11-10-14-4-2-1-3-5-14/h1-9,12,22H,10-11,13H2,(H,23,24)
InChIKeyZWVMLEVADZPJBJ-UHFFFAOYSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid (CID 54681177) is 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid?
The InChIKey is ZWVMLEVADZPJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c22-17-12-18(15-6-8-16(9-7-15)26-13-19(23)24)27-21(25)20(17)28-11-10-14-4-2-1-3-5-14/h1-9,12,22H,10-11,13H2,(H,23,24).
What are the key properties of 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid?
2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid has a molecular weight of 398.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 54681177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).