2-[(1Z,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile

• ChemBase编号: 305455
• 分子式: C14H19NO8
• 平均质量: 329.30256
• 单一同位素质量: 329.11106657
• SMILES: C1=C/C(=C/C#N)/[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: N#C/C=C\1/C=C[C@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9-,10-,11+,12-,13+,14+/m1/s1
• InChIKey: WIIDBJNWXCWLKF-SSRKEPSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1Z,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
• IUPAC传统名: 2-[(1Z,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
• 别名: 5-Epilithospermoside

登记号

• CAS号: 84799-31-5

理论计算性质

• Acid pKa: 12.143169
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.099929
• LogD (pH = 7.4): -3.0999367
• Log P: -3.0999289
• 摩尔折射率: 75.8414 cm^3
• 极化性: 29.806347 Å^3
• 极化表面积: 163.63 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