(4S,5R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane

• ChemBase编号: 165901
• 分子式: C15H26O4S2
• 平均质量: 334.49454
• 单一同位素质量: 334.12725131
• SMILES: S1CCCSC1C[C@@H]1[C@H](OC(O1)(C)C)C1OC(OC1)(C)C
• Canonical SMILES: CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1
• InChI: InChI=1S/C15H26O4S2/c1-14(2)16-9-11(18-14)13-10(17-15(3,4)19-13)8-12-20-6-5-7-21-12/h10-13H,5-9H2,1-4H3/t10-,11?,13+/m1/s1
• InChIKey: MQCXYIUIBYSRGY-XEEJXUNPSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
• IUPAC传统名: (4S,5R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
• 别名: 2-Deoxy-3,4:5,6-bis-O-(1-methylethylidene)-D-arabino-hexose Cyclic 1,3-Propanediyl Mercaptal; 2-Deoxy-3,4:5,6-di-O-isopropylidene-D-arabino-hexose Propylene Dithioacetal

登记号

• CAS号: 91294-64-3
• PubChem SID: 162260034
• PubChem CID: 71315447

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7808418
• LogD (pH = 7.4): 2.7808418
• Log P: 2.7808418
• 摩尔折射率: 86.9318 cm^3
• 极化性: 35.100616 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol
• 外观: White Solid
• 熔点: 98-100°C