5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 127363
• Molecular Formular: C23H24O11
• Molecular Mass: 476.43006
• Monoisotopic Mass: 476.13186159
• SMILES: CC1C(C(C(C(O1)Oc1c(oc2cc(c(c(c2c1=O)O)OC)OC)c1ccc(cc1)O)O)O)O
• Canonical SMILES: COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17(27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-19,23-26,28-29H,1-3H3
• InChIKey: CXVSHWFUBVZVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: eupalin
• Synonyms: Eupalin

Database IDs

• CAS Number: 29617-75-2
• PubChem SID: 162221684
• PubChem CID: 5352020
• CHEMBL: 483203
• Chemspider ID: 4508995
• Wikipedia Title: Eupalin

CALCULATED PROPERTIES

• Acid pKa: 8.391864
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 1.1933099
• LogD (pH = 7.4): 1.1512009
• Log P: 1.1938628
• Molar Refractivity: 116.6964 cm^3
• Polarizability: 45.28234 Å^3
• Polar Surface Area: 164.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false