(3aS,5R,6R,7S,7aS)-6,7-bis(benzyloxy)-5-[(benzyloxy)methyl]-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran

• ChemBase编号: 178913
• 分子式: C30H34O7
• 平均质量: 506.58676
• 单一同位素质量: 506.23045343
• SMILES: [C@@H]12O[C@H]([C@H]([C@@H]([C@@H]1OC(O2)(C)OC)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• Canonical SMILES: COC1(C)O[C@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H]([C@@H](O2)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H34O7/c1-30(31-2)36-28-27(34-20-24-16-10-5-11-17-24)26(33-19-23-14-8-4-9-15-23)25(35-29(28)37-30)21-32-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28+,29+,30?/m1/s1
• InChIKey: SCDVHQXHQOSKCS-LGPOITBMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,5R,6R,7S,7aS)-6,7-bis(benzyloxy)-5-[(benzyloxy)methyl]-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran
• IUPAC传统名: (3aS,5R,6R,7S,7aS)-6,7-bis(benzyloxy)-5-[(benzyloxy)methyl]-2-methoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
• 别名: 1,2-O-(1-Methoxyethylidene)-3,4,6-tris-O-(phenylmethyl)-β-D-mannopyranose; 3,4,6-Tri-O-benzyl-β-D-mannopyranose 1,2-(Methyl Orthoacetate)

登记号

• CAS号: 16697-49-7
• PubChem SID: 164234823
• PubChem CID: 11092390

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.2015066
• LogD (pH = 7.4): 6.2015066
• Log P: 6.2015066
• 摩尔折射率: 137.6806 cm^3
• 极化性: 54.99396 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 74-76°C

安全信息

• 保存条件: Refrigerator

参考文献

• Marino-Albernas, J., et al.: J. Med. Chem., 39, 3241 (1996)
• Chakraborty, N., et al.: Bioorg. Med. Chem., 13, 6732 (1996)
• Collot, M., et al.: J. Med. Chem., 51, 6201 (1996)