(3S,4R,5R)-2,4-dihydroxy-5-tetradecyloxolan-3-yl methanesulfonate

• ChemBase编号: 178982
• 分子式: C19H38O6S
• 平均质量: 394.56642
• 单一同位素质量: 394.23890994
• SMILES: C1([C@H]([C@@H]([C@H](O1)CCCCCCCCCCCCCC)O)OS(=O)(=O)C)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H]1OC([C@H]([C@@H]1O)OS(=O)(=O)C)O
• InChI: InChI=1S/C19H38O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(19(21)24-16)25-26(2,22)23/h16-21H,3-15H2,1-2H3/t16-,17-,18+,19?/m1/s1
• InChIKey: XRKBCCLMUHSBSP-KAKFPZCNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R,5R)-2,4-dihydroxy-5-tetradecyloxolan-3-yl methanesulfonate
• IUPAC传统名: (3S,4R,5R)-2,4-dihydroxy-5-tetradecyloxolan-3-yl methanesulfonate
• 别名: (3R,4R,5R)-Tetrahydro-5-tetradecyl-2,3,4-furantriol 3-Methanesulfonate; 2-O-Methanesulfonyl-5-C-tridecyl-5-deoxy-D-ribofuranose; 5-Tridecyl-5-deoxy-D-ribofuranose 2-O-Methanesulfonate

登记号

• PubChem SID: 164234892
• PubChem CID: 71752717

理论计算性质

• Acid pKa: 11.2737255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5382156
• LogD (pH = 7.4): 4.5381584
• Log P: 4.538216
• 摩尔折射率: 100.9057 cm^3
• 极化性: 41.8352 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colorless Oil