(2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 160669
• 分子式: C6H12O5
• 平均质量: 164.15648
• 单一同位素质量: 164.06847348
• SMILES: [C@@H]1(C([C@H](O[C@H]1CO)CO)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](C([C@@H]1O)O)CO
• InChI: InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4+,5-,6?/m0/s1
• InChIKey: MCHWWJLLPNDHGL-AMVSKUEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• 别名: 2,5-Anhydro-D-sorbitol; 2,5-Anhydrosorbitol; 2,5-Anhydro-D-glucitol

登记号

• CAS号: 27826-73-9
• PubChem SID: 162254804
• PubChem CID: 46783459

理论计算性质

• Acid pKa: 12.753447
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683172
• Log P: -2.5683153
• 摩尔折射率: 34.8935 cm^3
• 极化性: 14.43744 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Colourless Thick Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A648005

An intermediate for the production of phosphate derivatives of 2,5-Anhydro-D-glucitol. (See catalogue numbers A648020 and A648040).

参考文献

• Dayan, F., et al.: J. Chem. Ecol., 26, 2079 (2000)