(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,5H-furo[3,2-g]chromen-5-one

• ChemBase编号: 304543
• 分子式: C21H26O11
• 平均质量: 454.42454
• 单一同位素质量: 454.14751165
• SMILES: c12c(c(c3c(c1)O[C@@H](C3)C(C)(O)C)O)c(=O)cc(o2)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3O)C[C@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H26O11/c1-21(2,28)14-4-9-11(31-14)5-12-15(16(9)24)10(23)3-8(30-12)7-29-20-19(27)18(26)17(25)13(6-22)32-20/h3,5,13-14,17-20,22,24-28H,4,6-7H2,1-2H3/t13-,14+,17-,18+,19-,20-/m1/s1
• InChIKey: YMKQLZWZRFMJBN-SHWJXYDWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,5H-furo[3,2-g]chromen-5-one
• IUPAC传统名: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H-furo[3,2-g]chromen-5-one
• 别名: prim-O-Glucosylangelicain

登记号

• CAS号: 85889-15-2

理论计算性质

• Acid pKa: 7.539047
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -0.6546441
• LogD (pH = 7.4): -0.8853125
• Log P: -0.6507237
• 摩尔折射率: 107.8374 cm^3
• 极化性: 42.231464 Å^3
• 极化表面积: 175.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder