(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

• ChemBase编号: 104009
• 分子式: C14H28O6
• 平均质量: 292.36852
• 单一同位素质量: 292.18858862
• SMILES: O(CCCCCCCC)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: CCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: HEGSGKPQLMEBJL-RGDJUOJXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• 别名: n-Octyl-alpha-D-Glucopyranoside; n-Octyl α-glucoside; n-OCTYL α-D-GLUCOPYRANOSIDE; n-Octyl α-glucoside; Octyl α-D-glucopyranoside

登记号

• CAS号: 29781-80-4
• MDL号: MFCD00070008
• Beilstein号: 4232620
• PubChem SID: 162090750; 24897933
• PubChem CID: 445318

理论计算性质

• Acid pKa: 12.210987
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.8127609
• LogD (pH = 7.4): 0.8127543
• Log P: 0.81276095
• 摩尔折射率: 72.9522 cm^3
• 极化性: 29.735554 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73.4 - 78.8°C
• 比旋光度: [α]20/D +116±4°, c = 1% in methanol

安全信息

• 保存条件: 0°C, Desiccate
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (GC); ≥98.0% (TLC); 98%
• 简要说明: non-ionic
• Empirical Formula (Hill Notation): C14H28O6

详细说明

MP Biomedicals - 02153942

Crystalline Purity: 98%

Sigma Aldrich - 75079

Other Notes
Typical amphiphile, suitable for the crystallization of membrane proteins1

参考文献

• Brown, G.M., et al., Canadian J. Chem., 48: 2525 (1970).