methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-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-carboxylate

• ChemBase编号: 304598
• 分子式: C17H26O12
• 平均质量: 422.38114
• 单一同位素质量: 422.14242627
• SMILES: [C@@]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]2O)(O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17-/m1/s1
• InChIKey: RRKJSAASNMDKLI-NZHINYMZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-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-carboxylate
• IUPAC传统名: methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
• 别名: 6β-Hydroxyipolamiide

登记号

• CAS号: 87797-84-0

理论计算性质

• Acid pKa: 12.013609
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -4.231907
• LogD (pH = 7.4): -4.2319174
• Log P: -4.231907
• 摩尔折射率: 89.9722 cm^3
• 极化性: 37.278145 Å^3
• 极化表面积: 195.6 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