2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 129250
• Molecular Formular: C19H18O7
• Molecular Mass: 358.34202
• Monoisotopic Mass: 358.10525292
• SMILES: COc1c(cc(cc1)c1c(c(=O)c2c(cc(cc2o1)OC)O)OC)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3
• InChIKey: HHGPYJLEJGNWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: retusin (flavonol)
• Synonyms: Quercetin tetramethylether; Quercetin-3,7,3',4'-tetramethyl ether; Tetramethylquercetin; Retusine; Retusin (flavonol)

Database IDs

• CAS Number: 1245-15-4
• PubChem SID: 162223544
• PubChem CID: 5352005
• Wikipedia Title: Retusin_(flavonol)

CALCULATED PROPERTIES

• Acid pKa: 8.3559265
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7062094
• LogD (pH = 7.4): 2.66162
• Log P: 2.706809
• Molar Refractivity: 95.0603 cm^3
• Polarizability: 36.006927 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true