4-hydroxy-2,2,5,7-tetramethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 305647
• 分子式: C21H30O8
• 平均质量: 410.4581
• 单一同位素质量: 410.19406792
• SMILES: c1(c(c(c2c(c1C)C(=O)C(C2)(C)C)O)C)CCO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2c(C)c(O)c3c(c2C)C(=O)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O8/c1-9-11(10(2)15(23)12-7-21(3,4)19(27)14(9)12)5-6-28-20-18(26)17(25)16(24)13(8-22)29-20/h13,16-18,20,22-26H,5-8H2,1-4H3/t13-,16-,17+,18-,20-/m1/s1
• InChIKey: IXDYXCFZRYXQBB-JQAJVKEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2,2,5,7-tetramethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 4-hydroxy-2,2,5,7-tetramethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one
• 别名: Onitin 2'-O-glucoside

登记号

• CAS号: 76947-60-9

理论计算性质

• Acid pKa: 9.589656
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.4092747
• LogD (pH = 7.4): 1.4065286
• Log P: 1.4093099
• 摩尔折射率: 104.8487 cm^3
• 极化性: 40.8971 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.5