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

• ChemBase编号: 5553
• 分子式: C14H28O6
• 平均质量: 292.36852
• 单一同位素质量: 292.18858862
• SMILES: CCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
• 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+/m0/s1
• InChIKey: HEGSGKPQLMEBJL-QSLWVIQJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• 别名: octyl alpha-L-altropyranoside

登记号

• PubChem SID: 99444394; 160968981
• PubChem CID: 46937109

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 1.13
• LOG S: -1.26
• 溶解度: 1.60e+01 g/l

详细说明

DrugBank - DB07923

Drug information: experimental