4,4a,5,5a,6,6a-hexahydro-4,6-ethano-1H-cycloprop[f]isobenzofuran-1,3(3aH)-dione | 944-40-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4,4a,5,5a,6,6a-hexahydro-4,6-ethano-1H-cycloprop[f]isobenzofuran-1,3(3aH)-dione
• 英文别名: (1ar)-hexahydro-2t,5t-ethano-cyclopropabenzene-3t,4t-dicarboxylic acid-anhydride；(1ar)-Hexahydro-2t,5t-aethano-cyclopropabenzen-3t,4t-dicarbonsaeure-anhydrid；(3ar,4ac,5ac,6ac)-Hexahydro-4t,6t-aetheno-cyclopropisobenzofuran-1,3-dion；(1S,2S,6R,7R,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
• CAS: 944-40-1；935839-19-3
• 化学式: C₁₁H₁₂O₃
• 分子量: 192.214
• InChiKey: NWWNOEMICJNZCT-OVNJMVFWSA-N

物化性质

• 沸点：
  359.3±11.0 °C(Predicted)
• 密度：
  1.373±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.82
• 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：

  4,4a,5,5a,6,6a-hexahydro-4,6-ethano-1H-cycloprop[f]isobenzofuran-1,3(3aH)-dione 在 碳酸氢钠 作用下， 生成
  参考文献：
  名称：

  Application of electron spin resonance spectroscopy to problems of structure and conformation. XXIX. Aliphatic semidiones. XXIX. Cycloheptane-1,2-semidione

  摘要：

  DOI：

  10.1021/ja00840a048
• 作为产物：
  描述：

  环庚三烯 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 4,4a,5,5a,6,6a-hexahydro-4,6-ethano-1H-cycloprop[f]isobenzofuran-1,3(3aH)-dione
  参考文献：
  名称：

  N-(3,3a,4,4a,5,5a,6,6a-Octahydro-1,3-dioxo-4,6- ethenocycloprop[f]isoindol-2-(1H)-yl)carboxamides:  Identification of Novel Orthopoxvirus Egress Inhibitors

  摘要：

  A series of novel, potent orthopoxvirus egress inhibitors was identified during high-throughput screening of the ViroPharma small molecule collection. Using structure-activity relationship information inferred from early hits, several compounds were synthesized, and compound 14 was identified as a potent, orally bioavailable first-in-class inhibitor of orthopoxvirus egress from infected cells. Compound 14 has shown comparable efficaciousness in three murine orthopoxvirus models and has entered Phase I clinical trials.

  DOI：

  10.1021/jm061484y

文献信息

• Fused cyclic succinimide compounds and analogs thereof, modulators of nuclear hormone receptor function
  申请人：——

  公开号：US20040087548A1

  公开（公告）日：2004-05-06

  Fused cyclic compounds, methods of using such compounds in the treatment of nuclear hormone receptor-associated conditions such as cancer and immune disorders, and pharmaceutical compositions containing such compounds.

  融合的环状化合物，使用这种化合物治疗与核激素受体相关的疾病，如癌症和免疫紊乱的方法，以及包含这种化合物的制药组合物。
• Application of electron spin resonance spectroscopy to problems of structure and conformation. XXIV. Aliphatic semidiones. XIX. Polycyclic derivatives of cyclobutanesemidione
  作者：Glen A. Russell、Philip R. Whittle、Robert G. Keske、George Holland、Carol Aubuchon

  DOI：10.1021/ja00760a044

  日期：1972.3
• The Preparation of Cyclic Ketones by Ring Enlargement
  作者：E. P. Kohler、M. Tishler、H. Potter、H. T. Thompson

  DOI：10.1021/ja01874a021

  日期：1939.5
• US7655688B2
  申请人：——

  公开号：US7655688B2

  公开（公告）日：2010-02-02
• Application of electron spin resonance spectroscopy to problems of structure and conformation. XXIX. Aliphatic semidiones. XXIX. Cycloheptane-1,2-semidione
  作者：Glen A. Russell、Robert G. Keske、George Holland、John Mattox、R. S. Givens、K. Stanley

  DOI：10.1021/ja00840a048

  日期：1975.4