(8R,8aR)-2-benzyl-8-[(2,4-dichlorophenoxymethanethioyl)oxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate

• ChemBase编号: 160645
• 分子式: C29H26Cl2O7S
• 平均质量: 589.48354
• 单一同位素质量: 588.07762953
• SMILES: [C@H]12[C@@H](C(COC1COC(O2)Cc1ccccc1)OC(=O)c1ccc(cc1)C)OC(=S)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: S=C(Oc1ccc(cc1Cl)Cl)O[C@@H]1C(COC2[C@H]1OC(OC2)Cc1ccccc1)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H26Cl2O7S/c1-17-7-9-19(10-8-17)28(32)35-24-16-33-23-15-34-25(13-18-5-3-2-4-6-18)37-26(23)27(24)38-29(39)36-22-12-11-20(30)14-21(22)31/h2-12,14,23-27H,13,15-16H2,1H3/t23?,24?,25?,26-,27-/m1/s1
• InChIKey: HUNPVSDJTGKUBR-WBZOCVDESA-N

名称和登记号

名称

• IUPAC标准名: (8R,8aR)-2-benzyl-8-[(2,4-dichlorophenoxymethanethioyl)oxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate
• IUPAC传统名: (8R,8aR)-2-benzyl-8-[(2,4-dichlorophenoxymethanethioyl)oxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate
• 别名: 1,5-Anhydro-4,6-O-benzylidene-3-O-[2,4-dichlorophenyl]thiocarbonyloxy-2-O-p-toluoyl-D-glucitol

登记号

• PubChem SID: 162254780
• PubChem CID: 71313411

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.481779
• LogD (pH = 7.4): 8.481779
• Log P: 8.481779
• 摩尔折射率: 149.6589 cm^3
• 极化性: 59.609158 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 198-200°C

详细说明

Toronto Research Chemicals - A637680

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)