6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one

• ChemBase ID: 306047
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c1c(ccc(c1)/C=C/c1oc(=O)cc(c1)OC)O
• Canonical SMILES: COc1cc(/C=C/c2ccc(cc2)O)oc(=O)c1
• InChI: InChI=1S/C14H12O4/c1-17-13-8-12(18-14(16)9-13)7-4-10-2-5-11(15)6-3-10/h2-9,15H,1H3/b7-4+
• InChIKey: VWYHYOYHRIWSJU-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one
• IUPAC Traditional name: 6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxypyran-2-one
• Synonyms: Noryangonin; 4'-Hydroxy-5,6-dehydrokawain

Database IDs

• CAS Number: 39986-86-2

CALCULATED PROPERTIES

• Acid pKa: 9.462183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3358774
• LogD (pH = 7.4): 2.332199
• Log P: 2.3359246
• Molar Refractivity: 70.7216 cm^3
• Polarizability: 25.743069 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder