(4aS,6R,7R,7aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate

• ChemBase编号: 159139
• 分子式: C30H32O6
• 平均质量: 488.57148
• 单一同位素质量: 488.21988874
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1COC(O2)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]2[C@@H]1OC(C)(C)OC2
• InChI: InChI=1S/C30H32O6/c1-21(31)34-27-25(35-26-19-32-29(2,3)36-28(26)27)20-33-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-28H,19-20H2,1-3H3/t25-,26+,27-,28-/m1/s1
• InChIKey: SOENFNIYAKGMHW-JUDWXZBOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6R,7R,7aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate
• IUPAC传统名: (4aS,6R,7R,7aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl acetate
• 别名: 2,5-Anhydro-1,3-O-(1-methylethylidene)-6-O-(triphenylmethyl)-D-glucitol Acetate; 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-trityl-D-glucitol

登记号

• CAS号: 65729-83-1
• PubChem SID: 162253274
• PubChem CID: 71312822

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3753166
• LogD (pH = 7.4): 5.3753166
• Log P: 5.3753166
• 摩尔折射率: 136.0534 cm^3
• 极化性: 53.67216 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Ethyl Acetate
• 外观: White Solid
• 熔点: 123-125°C

安全信息

• 保存条件: Refrigerator