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

• ChemBase ID: 184350
• Molecular Formular: C27H20O8
• Molecular Mass: 472.4429
• Monoisotopic Mass: 472.1158176
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C27H20O8/c1-2-33-20-13-14(11-12-17(20)28)21(22-24(29)15-7-3-5-9-18(15)34-26(22)31)23-25(30)16-8-4-6-10-19(16)35-27(23)32/h3-13,21,28-30H,2H2,1H3
• InChIKey: DGLURGGLYYGFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240260
• PubChem CID: 54703988

CALCULATED PROPERTIES

• Acid pKa: 5.599979
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9785326
• LogD (pH = 7.4): 0.4009283
• Log P: 3.2588263
• Molar Refractivity: 127.0291 cm^3
• Polarizability: 48.314816 Å^3
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds