3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 127364
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: O=c1c2c(O)c(OC)c(OC)cc2oc(c1O)c1ccc(O)cc1
• Canonical SMILES: COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2c(c1OC)O)O
• InChI: InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3
• InChIKey: KWMAWXWUGIEVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: eupalitin
• Synonyms: Betuletol; Eupalitin

Database IDs

• CAS Number: 29536-41-2
• PubChem SID: 162221685
• PubChem CID: 5748611
• CHEMBL: 487184
• Chemspider ID: 4678044
• Wikipedia Title: Eupalitin

CALCULATED PROPERTIES

• Acid pKa: 8.226685
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4472773
• LogD (pH = 7.4): 2.3869789
• Log P: 2.4480877
• Molar Refractivity: 85.8268 cm^3
• Polarizability: 32.208664 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true