(2R,3S,4S,5S,6S)-3,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-ol

• ChemBase编号: 173544
• 分子式: C21H26O6
• 平均质量: 374.42754
• 单一同位素质量: 374.17293855
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)OCc1ccccc1)O)OCc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@H](OC)[C@H]([C@H]([C@@H]1OCc1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C21H26O6/c1-24-21-20(26-14-16-10-6-3-7-11-16)18(23)19(17(12-22)27-21)25-13-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18+,19-,20+,21+/m1/s1
• InChIKey: TUYNJBPDHIJUNF-TXVWBRJLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5S,6S)-3,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-ol
• IUPAC传统名: (2R,3S,4S,5S,6S)-3,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-ol
• 别名: Methyl 2,4-Bis-O-(phenylmethyl)-α-D-mannopyranoside; Methyl 2,4-Di-O-benzyl-α-D-mannopyranoside

登记号

• CAS号: 67381-29-7
• PubChem SID: 164229454
• PubChem CID: 11057838

理论计算性质

• Acid pKa: 12.957177
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4457865
• LogD (pH = 7.4): 2.4457853
• Log P: 2.4457865
• 摩尔折射率: 99.4022 cm^3
• 极化性: 39.780754 Å^3
• 极化表面积: 77.38 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

• 外观: Clear Syrup