(4S,5R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol

• ChemBase编号: 178254
• 分子式: C34H36O6
• 平均质量: 540.64604
• 单一同位素质量: 540.25118887
• SMILES: [C@@H]1([C@@H](C(C(OC1COCc1ccccc1)O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC1OC(COCc2ccccc2)[C@H]([C@@H](C1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H36O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25H2/t30?,31-,32+,33?,34?/m1/s1
• InChIKey: OGOMAWHSXRDAKZ-PMXAQEJUSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol
• IUPAC传统名: (4S,5R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol
• 别名: 2,3,4,6-Tetrakis-O-(phenylmethyl)-D-mannose; 2,3,4,6-Tetra-O-benzyl-D-mannopyranose

登记号

• CAS号: 61330-61-8
• PubChem SID: 164234164
• PubChem CID: 46783032

理论计算性质

• Acid pKa: 11.343017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.5378585
• LogD (pH = 7.4): 6.53781
• Log P: 6.5378594
• 摩尔折射率: 153.3786 cm^3
• 极化性: 60.869534 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ether; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil
• 沸点: 240-245°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Freezer

参考文献

• Furukawa, H., et al.: Chem. Pharm. Bull., 46, 1244 (1998)
• Kaila, N., et al.: Bioorg. Med. Chem. Lett., 11, 151 (1998)
• Sugimura, H., et al.: Nucleosides, Nucleotides & Nucleic Acids, 22, 727 (1998)