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

• ChemBase ID: 129254
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: COc1cc(c2c(c1)oc(c(c2=O)O)c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3
• InChIKey: MYMGKIQXYXSRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: rhamnazin
• Synonyms: 3',7-Dimethylquercetin; 3,5,4'-Trihydroxy-7,3'-dimethoxyflavone; 5,3',4'-trihydroxy-3,7-dimethoxyflavone; Rhamnazin; 3′,7-Di-O-methylquercetin; 3′,7-Dimethylquercetin; 3,4′,5-Trihydroxy-3′,7-dimethoxyflavone; Quercetin 3′,7-dimethyl ether; Rhamnazin

Database IDs

• CAS Number: 552-54-5
• MDL Number: MFCD00017688
• Beilstein Number: 338203
• PubChem SID: 162223548
• PubChem CID: 5320945
• CHEMBL: 457148
• Wikipedia Title: Rhamnazin

CALCULATED PROPERTIES

• Acid pKa: 8.136616
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4470918
• LogD (pH = 7.4): 2.3737478
• Log P: 2.4480877
• Molar Refractivity: 85.8268 cm^3
• Polarizability: 32.20722 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C17H14O7