tert-butyl({[(1R,2S,3R,7R,8S,9S)-8-(1-ethoxyethoxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl]oxy})diphenylsilane

• ChemBase编号: 163414
• 分子式: C32H46O7Si
• 平均质量: 570.78894
• 单一同位素质量: 570.30128034
• SMILES: [C@@H]12[C@@H](OC(O2)(C)C)[C@@H](OC(OCC)C)[C@@H]2[C@H]([C@@H]1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• Canonical SMILES: CCOC(O[C@@H]1[C@@H]2OC(O[C@H]2[C@H]([C@H]2[C@@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C32H46O7Si/c1-10-33-21(2)34-24-25-27(37-31(6,7)35-25)29(28-26(24)36-32(8,9)38-28)39-40(30(3,4)5,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h11-21,24-29H,10H2,1-9H3/t21?,24-,25-,26+,27-,28-,29-/m1/s1
• InChIKey: VVRJQUGFSNMFGY-PHAKEHKXSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl({[(1R,2S,3R,7R,8S,9S)-8-(1-ethoxyethoxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecan-2-yl]oxy})diphenylsilane
• IUPAC传统名: tert-butyl({[(1R,2S,3R,7R,8S,9S)-8-(1-ethoxyethoxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecan-2-yl]oxy})diphenylsilane
• 别名: 1-O-[(1,1-Dimethylethyl)diphenylsilyl]-4-O-(1-ethoxyethyl)-2,3:5,6-bis-O-(1-methylethylidene)-myo-inositol; 3-O-[(tert-Butyldiphenylsilyl]-6-O-(D,L-1-Ethoxyethyl)-1,2:4,5-bis-O-(1-methylethylidene)-D,L-myo-inositol

登记号

• CAS号: 197848-72-9
• PubChem SID: 162257549
• PubChem CID: 71314427

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 7.0788
• LogD (pH = 7.4): 7.0788
• Log P: 7.0788
• 摩尔折射率: 149.6206 cm^3
• 极化性: 62.348583 Å^3
• 极化表面积: 64.61 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: Ethyl Acetate; Methanol
• 外观: White Cyrstalline Solid
• 熔点: 108-110°C