3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 120105
• Molecular Formular: C15H12O8
• Molecular Mass: 320.25098
• Monoisotopic Mass: 320.05321734
• SMILES: c12C(=O)C(C(Oc1cc(cc2O)O)c1cc(c(c(c1)O)O)O)O
• Canonical SMILES: Oc1cc2OC(c3cc(O)c(c(c3)O)O)C(C(=O)c2c(c1)O)O
• InChI: InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
• InChIKey: KJXSIXMJHKAJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

Database IDs

• PubChem SID: 162214458
• PubChem CID: 5153580

CALCULATED PROPERTIES

• Acid pKa: 7.7745996
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.5105331
• LogD (pH = 7.4): 1.3567268
• Log P: 1.5128189
• Molar Refractivity: 76.5898 cm^3
• Polarizability: 29.281664 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false