Benzyl 6,6-dimethyl-7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate | 494197-37-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzyl 6,6-dimethyl-7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
• 英文别名: benzyl 6,6-dimethyl-7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
• CAS: 494197-37-4
• 化学式: C₁₈H₂₂O₅
• 分子量: 318.37
• InChiKey: ITFJZGRKZKOLRE-UHFFFAOYSA-N

物化性质

• 沸点：
  437.6±45.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Benzyl 6,6-dimethyl-7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate 在 palladium on activated charcoal 、 对甲苯磺酸 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 氢气 、 N,N'-二环己基碳二亚胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙酸乙酯 、 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of tubulin ligands based on epothilones: a preliminary study

  摘要：

  Starting from the X-ray structure of epothilone B, an original, non macrocyclic, structure has been designed to mimic the key structural features of this potent anticancer agent; the preparation of a key intermediate incorporating four stercogenic centers is described from cyclohexane-1,3-dione. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02242-6
• 作为产物：
  描述：

  2,2-二甲基-1,3-环己烷二酮 、 alkaline earth salt of/the/ methylsulfuric acid 生成 Benzyl 6,6-dimethyl-7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
  参考文献：
  名称：

  Design and synthesis of tubulin ligands based on epothilones: a preliminary study

  摘要：

  Starting from the X-ray structure of epothilone B, an original, non macrocyclic, structure has been designed to mimic the key structural features of this potent anticancer agent; the preparation of a key intermediate incorporating four stercogenic centers is described from cyclohexane-1,3-dione. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02242-6