(8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate

• ChemBase编号: 160644
• 分子式: C21H22O5
• 平均质量: 354.39638
• 单一同位素质量: 354.1467238
• SMILES: [C@H]12CC(COC1COC(O2)c1ccccc1)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC1COC2[C@H](C1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C21H22O5/c1-14-7-9-15(10-8-14)20(22)25-17-11-18-19(23-12-17)13-24-21(26-18)16-5-3-2-4-6-16/h2-10,17-19,21H,11-13H2,1H3/t17?,18-,19?,21?/m0/s1
• InChIKey: CYNQIKSKCVESCU-PWWBFRNWSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate
• IUPAC传统名: (8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate
• 别名: 1,5-Anhydro-4,6-O-benzylidene-3-deoxy-2-O-p-toluoyl-D-glucitol

登记号

• PubChem SID: 162254779
• PubChem CID: 46780398

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2957797
• LogD (pH = 7.4): 4.2957797
• Log P: 4.2957797
• 摩尔折射率: 95.5432 cm^3
• 极化性: 37.772514 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 189-191°C

详细说明

Toronto Research Chemicals - A637660

An useful synthetic intermediate in the preparation of sugar nucleotides.

参考文献

• Verheggen, I, et al.: J. Med. Chem., 36, 2033-2040 (1993)