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

• ChemBase编号: 305816
• 分子式: C15H24O10
• 平均质量: 364.34506
• 单一同位素质量: 364.13694697
• SMILES: [C@@]12([C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@](C[C@@H]2O)(C)O)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@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
• InChIKey: XUWSHXDEJOOIND-VOAFIZDZSA-N

名称和登记号

名称

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

登记号

• CAS号: 86362-16-5

理论计算性质

• Acid pKa: 12.117365
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -4.202634
• LogD (pH = 7.4): -4.202642
• Log P: -4.2026334
• 摩尔折射率: 79.2039 cm^3
• 极化性: 32.716446 Å^3
• 极化表面积: 169.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder