5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 129043
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: Oc1ccc(cc1)C1CC(=O)c2c(O)c(C)c(O)cc2O1
• Canonical SMILES: Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)C)O
• InChI: InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3
• InChIKey: SLFZBNOERHGNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: poriol
• Synonyms: 4′,5,7-trihydroxy-6-methylflavanone; Poriol

Database IDs

• CAS Number: 14348-16-4
• PubChem SID: 162223344
• PubChem CID: 301798
• Wikipedia Title: Poriol

CALCULATED PROPERTIES

• Acid pKa: 8.265057
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.347789
• LogD (pH = 7.4): 3.2929516
• Log P: 3.3485293
• Molar Refractivity: 76.331 cm^3
• Polarizability: 29.051517 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true