(2S,3R,4R,5R,6S)-5-(benzyloxy)-2-methyl-6-(phenylsulfanyl)oxane-3,4-diol

• ChemBase编号: 176524
• 分子式: C19H22O4S
• 平均质量: 346.44058
• 单一同位素质量: 346.12388018
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)Sc1ccccc1)OCc1ccccc1)O)O)C
• Canonical SMILES: O[C@H]1[C@H](C)O[C@H]([C@@H]([C@H]1O)OCc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C19H22O4S/c1-13-16(20)17(21)18(22-12-14-8-4-2-5-9-14)19(23-13)24-15-10-6-3-7-11-15/h2-11,13,16-21H,12H2,1H3/t13-,16-,17+,18+,19-/m0/s1
• InChIKey: DXFZSIVVKMWYFP-QZCFVMSDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-5-(benzyloxy)-2-methyl-6-(phenylsulfanyl)oxane-3,4-diol
• IUPAC传统名: (2S,3R,4R,5R,6S)-5-(benzyloxy)-2-methyl-6-(phenylsulfanyl)oxane-3,4-diol
• 别名: Phenyl 6-Deoxy-2-O-(phenylmethyl)-1-thio-α-L-mannopyranoside; Phenyl-α-O-benzyl-1-thio-α-L-rhamnopyranoside

登记号

• CAS号: 849938-16-5
• PubChem SID: 164232434
• PubChem CID: 11210178

理论计算性质

• Acid pKa: 12.784818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2139716
• LogD (pH = 7.4): 3.2139697
• Log P: 3.2139716
• 摩尔折射率: 94.5401 cm^3
• 极化性: 37.75145 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 5
• 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: Off-White Solid
• 熔点: 92-94°C