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

• ChemBase ID: 129211
• Molecular Formular: C15H10O8
• Molecular Mass: 318.2351
• Monoisotopic Mass: 318.03756728
• SMILES: c1cc(c(cc1c1c(c(=O)c2c(c(c(cc2o1)O)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O
• InChI: InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
• InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one
• IUPAC Traditional name: quercetagetin
• Synonyms: 6-Hydroxyquercetin; 3,3',4',5,6,7-Hexahydroxyflavone; Quercetagetin

Database IDs

• CAS Number: 90-18-6
• PubChem SID: 162223508
• PubChem CID: 5281680
• CHEMBL: 413552
• Wikipedia Title: Quercetagetin

CALCULATED PROPERTIES

• Acid pKa: 6.612737
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.8206854
• LogD (pH = 7.4): 0.9778712
• Log P: 1.8527341
• Molar Refractivity: 78.8431 cm^3
• Polarizability: 29.088518 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false