3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 120105
• 分子式: C15H12O8
• 平均质量: 320.25098
• 单一同位素质量: 320.05321734
• SMILES: c12C(=O)C(C(Oc1cc(cc2O)O)c1cc(c(c(c1)O)O)O)O
• Canonical SMILES: Oc1cc2OC(c3cc(O)c(c(c3)O)O)C(C(=O)c2c(c1)O)O
• InChI: InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
• InChIKey: KJXSIXMJHKAJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• 别名: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

登记号

• PubChem SID: 162214458
• PubChem CID: 5153580

理论计算性质

• Acid pKa: 7.7745996
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 1.5105331
• LogD (pH = 7.4): 1.3567268
• Log P: 1.5128189
• 摩尔折射率: 76.5898 cm^3
• 极化性: 29.281664 Å^3
• 极化表面积: 147.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false