| 1039455-99-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1039455-99-6
• 化学式: C₂₃H₃₁NO₅
• 分子量: 401.503
• InChiKey: POXXDHPWUZOMCV-UYHWVUMKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.92
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  65.07
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 锂硼氢 、 水 作用下， 以 乙醚 为溶剂， 生成 、 (S)-2-((2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)propan-1-ol
  参考文献：
  名称：

  Synthesis and stereochemistry of the terminal spiroketal domain of the phosphatase inhibitor dinophysistoxin-2

  摘要：

  An expedient synthesis of both axially and equatorially C35 methyl substituted spiroketals representing the C28-C38 domain of the potent and selective protein serine/threonine phosphatase inhibitor dinophysistoxin-2 (DTX-2) was developed to enable comparative stereochemical analyses and a stereochemically correct total synthesis of DTX-2. Comparison of proton and carbon NMR data of the synthetic diastereomers with those published for DTX-2 indicates that DTX-2 possesses the (30S*, 34R*, 35S*)-relative configuration with an axial C35 methyl substituent. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.002
• 作为产物：
  描述：

  在 4-甲基苯磺酸吡啶 作用下， 以 甲醇 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Synthesis and stereochemistry of the terminal spiroketal domain of the phosphatase inhibitor dinophysistoxin-2

  摘要：

  An expedient synthesis of both axially and equatorially C35 methyl substituted spiroketals representing the C28-C38 domain of the potent and selective protein serine/threonine phosphatase inhibitor dinophysistoxin-2 (DTX-2) was developed to enable comparative stereochemical analyses and a stereochemically correct total synthesis of DTX-2. Comparison of proton and carbon NMR data of the synthetic diastereomers with those published for DTX-2 indicates that DTX-2 possesses the (30S*, 34R*, 35S*)-relative configuration with an axial C35 methyl substituent. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.002