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

• ChemBase ID: 184591
• Molecular Formular: C26H18O8
• Molecular Mass: 458.41632
• Monoisotopic Mass: 458.10016754
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C26H18O8/c1-32-19-11-10-13(12-16(19)27)20(21-23(28)14-6-2-4-8-17(14)33-25(21)30)22-24(29)15-7-3-5-9-18(15)34-26(22)31/h2-12,20,27-29H,1H3
• InChIKey: ADLVOBPLWRWQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240501
• PubChem CID: 54679277

CALCULATED PROPERTIES

• Acid pKa: 5.5555835
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5973015
• LogD (pH = 7.4): -0.034847017
• Log P: 2.9020183
• Molar Refractivity: 122.2805 cm^3
• Polarizability: 46.479446 Å^3
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds