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

• ChemBase编号: 169884
• 分子式: C13H26O5S
• 平均质量: 294.40754
• 单一同位素质量: 294.15009493
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)SCCCCCCC)O)O)O
• Canonical SMILES: CCCCCCCS[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O
• InChI: InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9?,10-,11+,12?,13+/m1/s1
• InChIKey: HPEGNLMTTNTJSP-DRYUAMBJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5S)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,4S,5S)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Heptyl-β-thioglucoside; n-Heptyl β-D-Thioglucopyranoside; n-Heptyl β-D-Thioglucoside; Heptyl β-D-Thioglucopyranoside

登记号

• CAS号: 85618-20-8
• PubChem SID: 162264016
• PubChem CID: 71317209

理论计算性质

• Acid pKa: 12.4819765
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9754055
• LogD (pH = 7.4): 0.97540194
• Log P: 0.9754055
• 摩尔折射率: 74.5206 cm^3
• 极化性: 30.248297 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Water
• 外观: White Paste
• 熔点: 103-105°C

详细说明

Toronto Research Chemicals - H288000

Useful non-ionic detergent for solubilization and reconstitution of membrane proteins of Escherichia coli.

参考文献

• Shimamoto, T., et al.: J. Biochem., 97, 1807 (1985)