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

• ChemBase编号: 129250
• 分子式: C19H18O7
• 平均质量: 358.34202
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
• IUPAC传统名: retusin (flavonol)
• 别名: Quercetin tetramethylether; Quercetin-3,7,3',4'-tetramethyl ether; Tetramethylquercetin; Retusine; Retusin (flavonol)

登记号

• CAS号: 1245-15-4
• PubChem SID: 162223544
• PubChem CID: 5352005
• 维基百科标题: Retusin_(flavonol)

理论计算性质

• Acid pKa: 8.3559265
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7062094
• LogD (pH = 7.4): 2.66162
• Log P: 2.706809
• 摩尔折射率: 95.0603 cm^3
• 极化性: 36.006927 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true