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

• ChemBase编号: 129682
• 分子式: C17H14O8
• 平均质量: 346.28826
• 单一同位素质量: 346.06886741
• SMILES: COc1cc(cc(OC)c1O)c1oc2cc(O)cc(O)c2c(=O)c1O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3
• InChIKey: UZMAPBJVXOGOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: syringetin
• 别名: 3',5'-O-Dimethylmyricetin; 3',5'-Dimethoxy-3,5,7,4'-tetrahydroxyflavone; 3,5,7,4'-tetrahydroxy-3',5'dimethoxyflavone; Syringetin

登记号

• CAS号: 4423-37-4
• PubChem SID: 162223971
• PubChem CID: 5281953
• CHEMBL: 489142
• 维基百科标题: Syringetin

理论计算性质

• Acid pKa: 6.4393873
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.0975485
• LogD (pH = 7.4): 1.1174939
• Log P: 2.1445222
• 摩尔折射率: 87.8077 cm^3
• 极化性: 32.865307 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true