2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 154529
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1cc(c(cc1C1CC(=O)c2c(cc(cc2O1)O)O)O)O
• Canonical SMILES: Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
• InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: eriodictyol
• Synonyms: 3′,4′,5,7-Tetrahydroxyflavanone; (±)-Eriodictyol

Database IDs

• CAS Number: 4049-38-1
• MDL Number: MFCD00017312
• PubChem SID: 162248668
• PubChem CID: 11095

CALCULATED PROPERTIES

• Acid pKa: 7.900138
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5298297
• LogD (pH = 7.4): 2.4116447
• Log P: 2.5315428
• Molar Refractivity: 73.2707 cm^3
• Polarizability: 27.938951 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C15H12O6