2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-4-phenylthio-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane-1-carboxylic acid | 638203-79-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-4-phenylthio-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane-1-carboxylic acid
• 英文别名: 2,2,3,3,5,5,6,6,7,7,8,8-Dodecamethyl-4-phenylsulfanyl-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane-1-carboxylic acid
• CAS: 638203-79-9
• 化学式: C₂₁H₄₂O₂SSi₆
• 分子量: 527.142
• InChiKey: TUWNXSLXYQCCHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.55
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-4-phenylthio-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane-1-carboxylic acid 在 正丁基锂 、 dimethyl azodicarboxylate 、 三苯基膦 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 5.17h， 生成 dicyclohex-2-enyl 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane-1,4-dicarboxylate
  参考文献：
  名称：

  2,3,5,6,7,8-Hexasilabicyclo[2.2.2]octane-1-carboxylic acids and esters: preparation and structure

  摘要：

  Polysilacage acid HC(SiMe2SiMe2)(3)CCO2H was prepared quantitatively by deprotonation of HC(SiMe2SiMe2)(3)CH by a superbase in excess followed by trapping with CO2. The acid allowed to disclose X-ray analysis of hydrogen-bonded dimers that preferred pairs of the same enantiomeric isomers. Cage diacid HO2CC(SiMe2SiMe2)(3)CCO2H also was prepared. Esterification of the acids was found to proceed in good yields via the Mitsunobu conditions using diisopropyl azodicarboxylate. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(03)00161-x
• 作为产物：
  描述：

  2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane 在 正丁基锂 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 3.0h， 生成 2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-4-phenylthio-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane-1-carboxylic acid
  参考文献：
  名称：

  2,3,5,6,7,8-Hexasilabicyclo[2.2.2]octane-1-carboxylic acids and esters: preparation and structure

  摘要：

  Polysilacage acid HC(SiMe2SiMe2)(3)CCO2H was prepared quantitatively by deprotonation of HC(SiMe2SiMe2)(3)CH by a superbase in excess followed by trapping with CO2. The acid allowed to disclose X-ray analysis of hydrogen-bonded dimers that preferred pairs of the same enantiomeric isomers. Cage diacid HO2CC(SiMe2SiMe2)(3)CCO2H also was prepared. Esterification of the acids was found to proceed in good yields via the Mitsunobu conditions using diisopropyl azodicarboxylate. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(03)00161-x