(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R)-2,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 206135
• 分子式: C12H22O11
• 平均质量: 342.29648
• 单一同位素质量: 342.11621152
• SMILES: [C@H]1([C@](OC[C@H]([C@H]1O)O)(O)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(O)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1
• InChIKey: SEWFWJUQVJHATO-DJHAAKORSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R)-2,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R)-2,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

登记号

• PubChem SID: 164262045
• PubChem CID: 16401533

理论计算性质

• Acid pKa: 10.275808
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.5288424
• LogD (pH = 7.4): -4.5294123
• Log P: -4.528835
• 摩尔折射率: 68.7741 cm^3
• 极化性: 28.969793 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds