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

• ChemBase ID: 127427
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: Oc1ccc2c(c1)OC(C(C2)O)c1ccc(c(c1)O)O
• Canonical SMILES: Oc1ccc2c(c1)OC(C(C2)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2
• InChIKey: VFZYLYJWCROVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol
• IUPAC Traditional name: 3,7,3',4'-tetrahydroxyflavan
• Synonyms: (-)-Fisetinidol; Fisetinidol

Database IDs

• CAS Number: 490-49-3
• PubChem SID: 162221748
• PubChem CID: 442397; 3984814
• Wikipedia Title: Fisetinidol

CALCULATED PROPERTIES

• Acid pKa: 9.089226
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.0985613
• LogD (pH = 7.4): 2.0899036
• Log P: 2.0986724
• Molar Refractivity: 72.0188 cm^3
• Polarizability: 27.774532 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true