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

• ChemBase ID: 125988
• Molecular Formular: C17H14O8
• Molecular Mass: 346.28826
• Monoisotopic Mass: 346.06886741
• SMILES: COc1c(cc2c(c1O)c(=O)c(c(o2)c1cc(c(cc1)O)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC
• InChI: InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
• InChIKey: KIGVXRGRNLQNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: axillarin
• Synonyms: DMQT; 3,6-Dimethoxyquercetagetin; Quercetagetin 3,6-dimethyl ether; 3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone; Axillarin

Database IDs

• CAS Number: 5188-73-8
• PubChem SID: 162220331
• PubChem CID: 5281603
• CHEMBL: 487810
• Chemspider ID: 4444922
• Wikipedia Title: Axillarin

CALCULATED PROPERTIES

• Acid pKa: 6.9559507
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.0966272
• LogD (pH = 7.4): 1.5208417
• Log P: 2.1114557
• Molar Refractivity: 88.0766 cm^3
• Polarizability: 32.867065 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.659 g/mL