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

• ChemBase ID: 180933
• Molecular Formular: C26H18O7
• Molecular Mass: 442.41692
• Monoisotopic Mass: 442.10525292
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C26H18O7/c1-31-15-12-10-14(11-13-15)20(21-23(27)16-6-2-4-8-18(16)32-25(21)29)22-24(28)17-7-3-5-9-19(17)33-26(22)30/h2-13,20,27-28H,1H3
• InChIKey: CMEFNVYVKZNNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236843
• PubChem CID: 54676523

CALCULATED PROPERTIES

• Acid pKa: 5.652531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9526632
• LogD (pH = 7.4): 0.4523657
• Log P: 3.2055836
• Molar Refractivity: 120.2996 cm^3
• Polarizability: 45.850822 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds