3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 128744
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1cc(c(cc1c1coc2cc(cc(c2c1=O)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H
• InChIKey: IOYHCQBYQJQBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: quercitin
• Synonyms: Isoluteolin; Santol; 5,7,3',4'-Tetrahydroxyisoflavone; 3',4',5,7-Tetrahydroxyisoflavone; Orobol; Orobol

Database IDs

• CAS Number: 480-23-9
• Beilstein Number: 292790
• PubChem SID: 162223050
• PubChem CID: 5281801
• Wikipedia Title: Orobol

CALCULATED PROPERTIES

• Acid pKa: 6.5443006
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7359426
• LogD (pH = 7.4): 1.8003145
• Log P: 2.773307
• Molar Refractivity: 73.6638 cm^3
• Polarizability: 27.75329 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder