2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol

• ChemBase ID: 128046
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: OC1c2ccc(O)cc2OC(C1O)c1cc(O)c(cc1)O
• Canonical SMILES: Oc1ccc2c(c1)OC(C(C2O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H
• InChIKey: OFZBQQUVMQGHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol
• Synonyms: (-)-Leucofisetinidin; (-)-7:3':4'-trihydroxyflavan-3:4-diol; Fisetinidol-4alpha-ol; Leuco-fisetinidin

Database IDs

• CAS Number: 34620-73-0
• PubChem SID: 162222362
• PubChem CID: 3508976; 164762
• Wikipedia Title: Leuco-fisetinidin

CALCULATED PROPERTIES

• Acid pKa: 8.993572
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.1795378
• LogD (pH = 7.4): 1.1687491
• Log P: 1.1796762
• Molar Refractivity: 73.2263 cm^3
• Polarizability: 28.503056 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true