(1r,2R,3S,4r,5R,6S)-1-(dodecyloxy)-2,3,5,6-tetrakis((3-methylbut-2-en-1-yl)oxy)-4-(prop-2-yn-1-yloxy)cyclohexane | 1314228-11-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1r,2R,3S,4r,5R,6S)-1-(dodecyloxy)-2,3,5,6-tetrakis((3-methylbut-2-en-1-yl)oxy)-4-(prop-2-yn-1-yloxy)cyclohexane
• CAS: 1314228-11-9
• 化学式: C₄₁H₇₀O₆
• 分子量: 659.003
• InChiKey: ZADWAGKBDKWIHR-IZXAJDBBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.73
• 重原子数：
  47.0
• 可旋转键数：
  26.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 (1r,2R,3S,4r,5R,6S)-1-(dodecyloxy)-2,3,5,6-tetrakis((3-methylbut-2-en-1-yl)oxy)-4-(prop-2-yn-1-yloxy)cyclohexane 在 吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 氟化氢吡啶 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 ((R)-4-(3-(((1r,2R,3S,4R,5R,6S)-4-(dodecyloxy)-2,3,5,6-tetrakis((3-methylbut-2-en-1-yl)oxy)cyclohexyl)oxy)prop-1-yn-1-yl)-1-(hydroxymethyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)methyl 2-(tert-butyl)-3,3-dimethylbutanoate
  参考文献：
  名称：

  Design and synthesis of protein kinase Cα activators based on ‘out of pocket’ interactions

  摘要：

  Novel types of PKC alpha activators based on isobenzofuranone bearing a myo-inositol moiety were designed and synthesized. The derivatives with bulky substituents on the myo-inositol moiety significantly activated PKC alpha, but their binding sites were not the same as that of phorbol ester. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.108
• 作为产物：
  描述：

  1-碘十二烷 在 四丁基碘化铵 、 sodium hydride 、 三氟乙酸 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 (1r,2R,3S,4r,5R,6S)-1-(dodecyloxy)-2,3,5,6-tetrakis((3-methylbut-2-en-1-yl)oxy)-4-(prop-2-yn-1-yloxy)cyclohexane
  参考文献：
  名称：

  Design and synthesis of protein kinase Cα activators based on ‘out of pocket’ interactions

  摘要：

  Novel types of PKC alpha activators based on isobenzofuranone bearing a myo-inositol moiety were designed and synthesized. The derivatives with bulky substituents on the myo-inositol moiety significantly activated PKC alpha, but their binding sites were not the same as that of phorbol ester. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.108