2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one

• ChemBase ID: 128830
• Molecular Formular: C16H12O8
• Molecular Mass: 332.26168
• Monoisotopic Mass: 332.05321734
• SMILES: COc1c(cc2c(c1O)c(=O)c(c(o2)c1cc(c(cc1)O)O)O)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3
• InChIKey: JMIFIYIEXODVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: patuletin
• Synonyms: 6-Methoxyquercetin; Quercetagetin 6-methyl ether; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone; Patuletin

Database IDs

• CAS Number: 519-96-0
• PubChem SID: 162223134
• PubChem CID: 5281678
• CHEMBL: 465155
• Wikipedia Title: Patuletin

CALCULATED PROPERTIES

• Acid pKa: 6.9472156
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.9834946
• LogD (pH = 7.4): 1.3923264
• Log P: 1.9986281
• Molar Refractivity: 83.3254 cm^3
• Polarizability: 30.975847 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true