3-Methyl-5-ethylendioxycyclohexanon-(2)-carbonsaeure-methylester | 91353-40-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-Methyl-5-ethylendioxycyclohexanon-(2)-carbonsaeure-methylester
• 英文别名: 9-methyl-8-oxo-1,4-dioxa-spiro[4.5]decane-7-carboxylic acid methyl ester；Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
• CAS: 91353-40-1
• 化学式: C₁₁H₁₆O₅
• 分子量: 228.245
• InChiKey: WMNBCLGZMIKJGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.82
• 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：

  3-Methyl-5-ethylendioxycyclohexanon-(2)-carbonsaeure-methylester 在 吡啶 、 双氧水 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 4.5h， 生成 methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
  参考文献：
  名称：

  Bis-Michael Acceptors as Novel Probes to Study the Keap1/Nrf2/ARE Pathway

  摘要：

  Nuclear factor erythroid 2-related factor 2 (Nrf2) is a master regulator that promotes the transcription of cytoprotective genes in response to oxidative/electrophilic stress. Various Michael-type compounds were designed and synthesized, and their potency to activate the Keap1/Nrf2/ARE pathway was evaluated. Compounds bearing two Michael-type acceptors proved to be the most active. Tether length and rigidity between the acceptors was crucial. This study will help to understand how this feature disrupts the interaction between Keap1 and Nrf2.

  DOI：

  10.1021/acs.jmedchem.6b01132
• 作为产物：
  描述：

  1,4-环己二酮单乙二醇缩酮 在 sodium hydride 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 生成 3-Methyl-5-ethylendioxycyclohexanon-(2)-carbonsaeure-methylester
  参考文献：
  名称：

  Bis-Michael Acceptors as Novel Probes to Study the Keap1/Nrf2/ARE Pathway

  摘要：

  Nuclear factor erythroid 2-related factor 2 (Nrf2) is a master regulator that promotes the transcription of cytoprotective genes in response to oxidative/electrophilic stress. Various Michael-type compounds were designed and synthesized, and their potency to activate the Keap1/Nrf2/ARE pathway was evaluated. Compounds bearing two Michael-type acceptors proved to be the most active. Tether length and rigidity between the acceptors was crucial. This study will help to understand how this feature disrupts the interaction between Keap1 and Nrf2.

  DOI：

  10.1021/acs.jmedchem.6b01132