6-carbomethoxy-4,4-dimethyl-2-cyclohexen-1-one | 78661-00-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6-carbomethoxy-4,4-dimethyl-2-cyclohexen-1-one
• 英文别名: Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate；methyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• CAS: 78661-00-4
• 化学式: C₁₀H₁₄O₃
• 分子量: 182.219
• InChiKey: ABCZWPAVPBJOHB-UHFFFAOYSA-N

物化性质

• 沸点：
  253.4±40.0 °C(Predicted)
• 密度：
  1.057±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-carbomethoxy-4,4-dimethyl-2-cyclohexen-1-one 在 selenium(IV) oxide 、 溶剂黄146 作用下， 以 叔丁醇 为溶剂， 反应 18.0h， 以80%的产率得到methyl 3,3-dimethyl-6-oxocyclohexa-1,4-dienecarboxylate
  参考文献：
  名称：

  Liu, Hsing-Jang; Browne, Eric N. C., Canadian Journal of Chemistry, 1981, vol. 59, p. 601 - 608

  摘要：

  DOI：
• 作为产物：
  描述：

  4,4-二甲基-2-环己基-1-酮 、 碳酸二甲酯 在 sodium hydride 作用下， 以 1,4-二氧六环 为溶剂， 以34%的产率得到6-carbomethoxy-4,4-dimethyl-2-cyclohexen-1-one
  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

文献信息

• An intermolecular Diels–Alder approach to (±)-isoacanthodoral
  作者：Hsing-Jang Liu、Gerardo Ulibarri、Lloyd A. K. Nelson

  DOI：10.1139/v94-308

  日期：1994.12.1

  The total synthesis of marine sesquiterpenoid isoacanthodoral (3), in racemic form, has been accomplished, using the boron trifluoride catalyzed Diels–Alder reaction of dienone ester 4 and isoprene...

  使用三氟化硼催化的二烯酮酯 4 和异戊二烯的 Diels-Alder 反应，已经完成了外消旋形式的海洋倍半萜类异棘皮素 (3) 的全合成。
• Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture
  申请人：Rice Kenneth D.

  公开号：US20140080810A1

  公开（公告）日：2014-03-20

  The invention is directed to Compounds of Formula I: (I) and pharmaceutically acceptable salts or solvates thereof, as well as methods of treating using the compounds, methods for screening for inhibitor compounds and methods for identifying treatment regimens.

  本发明涉及化合物I式：（I）及其药学上可接受的盐或溶剂化物，以及使用该化合物进行治疗的方法，筛选抑制剂化合物的方法和确定治疗方案的方法。
• Liu, Hsing-Jang; Browne, Eric N. C., Canadian Journal of Chemistry, 1981, vol. 59, p. 601 - 608
  作者：Liu, Hsing-Jang、Browne, Eric N. C.

  DOI：——

  日期：——
• BENZOXAZEPINES BASED P13K/MT0R INHIBITORS AGAINST PROLIFERATIVE DISEASES
  申请人：Exelixis, Inc.

  公开号：EP2432779A1

  公开（公告）日：2012-03-28
• BENZOXAZEPINES AS INHIBITORS OF PI3K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE
  申请人：Exelixis, Inc.

  公开号：EP2640366A2

  公开（公告）日：2013-09-25