2,2-dimethylpropionic acid 8-{(1S,2R)-2-[(1S,20S,21S)-20-(tert-butyldimethylsilanyloxy)-1,21-dimethylnonatriacontyl]cyclopropyl}octyl ester | 1446326-35-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2,2-dimethylpropionic acid 8-{(1S,2R)-2-[(1S,20S,21S)-20-(tert-butyldimethylsilanyloxy)-1,21-dimethylnonatriacontyl]cyclopropyl}octyl ester
• CAS: 1446326-35-7
• 化学式: C₆₃H₁₂₆O₃Si
• 分子量: 959.777
• InChiKey: CJDUETQNULTNBL-GJDFGMARSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.28
• 重原子数：
  67.0
• 可旋转键数：
  49.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2,2-dimethylpropionic acid 8-{(1S,2R)-2-[(1S,20S,21S)-20-(tert-butyldimethylsilanyloxy)-1,21-dimethylnonatriacontyl]cyclopropyl}octyl ester 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 1.25h， 以82%的产率得到8-{(1S,2R)-2-[(1S,20S,21S)-20-(tert-butyldimethylsilanyloxy)-1,21-dimethylnonatriacontyl]cyclopropyl}octan-1-ol
  参考文献：
  名称：

  The synthesis of methoxy and keto mycolic acids containing methyl-trans-cyclopropanes

  摘要：

  The syntheses of a number of methoxy and keto-mycolic acids containing an alpha-methyl-trans-cyclopropane unit and with chain lengths identical to those reported in major homologues in natural samples are reported. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.04.134
• 作为产物：
  描述：

  (E/Z)-2,2-dimethylpropionic acid 8-{(1S,2R)-2-[(1S,20S,21S)-20-(tert-butyl-dimethylsilanyloxy)-1,21-dimethylnonatriacont-3-enyl]cyclopropyl}octyl ester 在 potassium diazodicarboxylate 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 24.0h， 以75%的产率得到2,2-dimethylpropionic acid 8-{(1S,2R)-2-[(1S,20S,21S)-20-(tert-butyldimethylsilanyloxy)-1,21-dimethylnonatriacontyl]cyclopropyl}octyl ester
  参考文献：
  名称：

  The synthesis of methoxy and keto mycolic acids containing methyl-trans-cyclopropanes

  摘要：

  The syntheses of a number of methoxy and keto-mycolic acids containing an alpha-methyl-trans-cyclopropane unit and with chain lengths identical to those reported in major homologues in natural samples are reported. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.04.134