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

• ChemBase编号: 304648
• 分子式: C18H24O12
• 平均质量: 432.37596
• 单一同位素质量: 432.12677621
• SMILES: [C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@H](CC2=O)C(=O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3=O)C(=O)OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H24O12/c1-26-15(24)6-3-8(20)10-7(16(25)27-2)5-28-17(11(6)10)30-18-14(23)13(22)12(21)9(4-19)29-18/h5-6,9-14,17-19,21-23H,3-4H2,1-2H3/t6-,9+,10-,11+,12+,13-,14+,17-,18-/m0/s1
• InChIKey: USONHTFDCJKLKO-RWLPEWQHSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl (1S,4aS,7S,7aS)-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4,7-dicarboxylate
• IUPAC传统名: 4,7-dimethyl (1S,4aS,7S,7aS)-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,6H,7H,7aH-cyclopenta[c]pyran-4,7-dicarboxylate
• 别名: Griselinoside

登记号

• CAS号: 71035-06-8

理论计算性质

• Acid pKa: 9.064551
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -2.370129
• LogD (pH = 7.4): -2.379239
• Log P: -2.3700118
• 摩尔折射率: 93.0096 cm^3
• 极化性: 38.091003 Å^3
• 极化表面积: 178.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil