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

• ChemBase ID: 305976
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(cc(c2c(c1)OC(CC2=O)(c1ccc(cc1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C1(O)CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2
• InChIKey: NFENYLPEYDNIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58124-18-8

CALCULATED PROPERTIES

• Acid pKa: 7.8088317
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.6433115
• LogD (pH = 7.4): 2.5014443
• Log P: 2.6454241
• Molar Refractivity: 72.7571 cm^3
• Polarizability: 27.94657 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder