4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(2-hydroxyphenyl)methyl]-2H-chromen-2-one

• ChemBase ID: 191291
• Molecular Formular: C25H16O7
• Molecular Mass: 428.39034
• Monoisotopic Mass: 428.08960285
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C(c1c(c2c(oc1=O)cccc2)O)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C25H16O7/c26-16-10-4-1-7-13(16)19(20-22(27)14-8-2-5-11-17(14)31-24(20)29)21-23(28)15-9-3-6-12-18(15)32-25(21)30/h1-12,19,26-28H
• InChIKey: ORNXNKHIVJLHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(2-hydroxyphenyl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(2-hydroxyphenyl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164247201
• PubChem CID: 54697700

CALCULATED PROPERTIES

• Acid pKa: 5.6097813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7852156
• LogD (pH = 7.4): 0.22602367
• Log P: 3.0596895
• Molar Refractivity: 115.8173 cm^3
• Polarizability: 43.943233 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds