3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

• ChemBase编号: 129595
• 分子式: C17H14O8
• 平均质量: 346.28826
• 单一同位素质量: 346.06886741
• SMILES: COc1c(ccc(c1)c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)O)O
• Canonical SMILES: COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC
• InChI: InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3
• InChIKey: XWIDINOKCRFVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
• IUPAC传统名: spinacetin
• 别名: Quercetagetin 3',6-dimethyl ether; 3,5,7,4'-tetrahydroxy-6,3'-dimethoxyflavone; Spinacetin

登记号

• PubChem SID: 162223885
• PubChem CID: 5321435
• 维基百科标题: Spinacetin

理论计算性质

• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.1297023
• LogD (pH = 7.4): 1.5592588
• Log P: 2.1445222
• 摩尔折射率: 87.8077 cm^3
• 极化性: 32.866356 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
• Acid pKa: 6.9561834