2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 126453
• 分子式: C21H24O11
• 平均质量: 452.40866
• 单一同位素质量: 452.13186159
• SMILES: C1C(C(Oc2cc(cc(c12)O)OC1C(C(C(C(O1)CO)O)O)O)c1cc(c(cc1)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3OC(C(Cc3c(c2)O)O)c2ccc(c(c2)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2
• InChIKey: VLFIBROLAXKPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: (2R,3S)-Catechin-7-O-β-D-glucopyranoside; Catechin 7-O-β-glucopyranoside; (+)-Catechin 7-O-β-glucoside; (+)-Catechin 7-O-beta-D-glucopyranoside; Catechin 7-glucoside; C7G; CA-G; Catechin-7-O-glucoside

登记号

• PubChem SID: 162220787
• PubChem CID: 44257085; 14282767
• 维基百科标题: Catechin-7-O-glucoside

理论计算性质

• Acid pKa: 9.041107
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -0.4730852
• LogD (pH = 7.4): -0.48275673
• Log P: -0.47296107
• 摩尔折射率: 106.1441 cm^3
• 极化性: 42.177616 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false