5,7-dihydroxy-2-(4-hydroxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 305764
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1(cc(c2c(c1)oc(cc2=O)Oc1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O
• InChI: InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H
• InChIKey: UBSCDKPKWHYZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one
• Synonyms: Demethoxycapillarisin

Database IDs

• CAS Number: 61854-36-2

CALCULATED PROPERTIES

• Acid pKa: 6.5047913
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3078759
• LogD (pH = 7.4): 2.353618
• Log P: 3.3486187
• Molar Refractivity: 82.7692 cm^3
• Polarizability: 27.7537 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder