5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 127293
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC
• Canonical SMILES: COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC)O
• InChI: InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3
• InChIKey: RJCJVIFSIXKSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: ermanin
• Synonyms: 3,4'-Dimethoxychrysin; Kaempferol-3,4'-dimethylether; Kaempferol 3,4'-di-O-methyl ether; 5,7-Dihydroxy-3,4'-dimethoxyflavone; 5,7-Dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4-benzopyrone; Ermanin; Ermanin

Database IDs

• CAS Number: 20869-95-8
• PubChem SID: 162221614
• PubChem CID: 5352001
• Wikipedia Title: Ermanin

CALCULATED PROPERTIES

• Acid pKa: 6.380971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6651802
• LogD (pH = 7.4): 1.5984557
• Log P: 2.7185862
• Molar Refractivity: 84.1148 cm^3
• Polarizability: 31.561329 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0