methyl (1S,4aS,5S,7aS)-5-ethoxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

• ChemBase编号: 304932
• 分子式: C19H28O11
• 平均质量: 432.41902
• 单一同位素质量: 432.16316172
• SMILES: [C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=C[C@@H]2OCC)CO
• Canonical SMILES: CCO[C@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)CO
• InChI: InChI=1S/C19H28O11/c1-3-27-10-4-8(5-20)12-13(10)9(17(25)26-2)7-28-18(12)30-19-16(24)15(23)14(22)11(6-21)29-19/h4,7,10-16,18-24H,3,5-6H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
• InChIKey: WGNXATPUZSSFNF-HOZAMIDDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aS,5S,7aS)-5-ethoxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
• IUPAC传统名: methyl (1S,4aS,5S,7aS)-5-ethoxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
• 别名: NPD-N; 6-Ethoxygeniposide

登记号

• CAS号: N

理论计算性质

• Acid pKa: 12.206499
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.3676543
• LogD (pH = 7.4): -2.367661
• Log P: -2.367654
• 摩尔折射率: 99.4449 cm^3
• 极化性: 40.009483 Å^3
• 极化表面积: 164.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder