4-(acetyloxy)-5-oxocyclohepta-1,3,6-trien-1-yl acetate | 61171-72-0

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物 - 环庚三烯酮
• 英文名称: 4-(acetyloxy)-5-oxocyclohepta-1,3,6-trien-1-yl acetate
• 英文别名: 2,5-diacetoxytropone；2,5-diacetoxy-cycloheptatrienone；2,5-Diacetoxy-cycloheptatrienon；7-Oxocyclohepta-1,3,5-triene-1,4-diyl diacetate；(4-acetyloxy-5-oxocyclohepta-1,3,6-trien-1-yl) acetate
• CAS: 61171-72-0
• 化学式: C₁₁H₁₀O₅
• 分子量: 222.197
• InChiKey: GPEJEGNRYNDERJ-UHFFFAOYSA-N

物化性质

• 熔点：
  97-98 °C(Solv: dichloromethane (75-09-2); hexane (110-54-3))
• 沸点：
  335.7±42.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(acetyloxy)-5-oxocyclohepta-1,3,6-trien-1-yl acetate 在 水 作用下， 生成 5-acetoxytropolone
  参考文献：
  名称：

  Improving quality of anesthesia care: opportunities for the new decade

  摘要：

  DOI：

  10.1007/bf03019807
• 作为产物：
  描述：

  环庚并-3,6-二烯-1,2,5-三酮 以22%的产率得到
  参考文献：
  名称：

  HIRAMA M.; ITO S., TETRAHEDRON LETT. , 1976, NO 27, 2339-2342

  摘要：

  DOI：

文献信息

• Preparation of Polyacetoxytropones and Polyhydroxytropolones by Acetolysis and Hydrolysis of Halotroponoids by Acetyl Trifluoroacetate with Exhaustive Displacement of Halogens on the Tropone Ring. Predominant Formation of Reductive Acetolysates from Fully-Substituted Tropones
  作者：Hitoshi Takeshita、Akira Mori、Tomoyuki Kusaba、Hiroyasu Watanabe

  DOI：10.1246/bcsj.60.4325

  日期：1987.12

  acetic acid-mediated reduction of intermediary formed acetoxy-p-tropoquinone equivalents. A couple of 2,7-unsubstituted 3,4-diacetoxytropones were deduced to have cyclized 1,3-dioxole structures, 2-acetoxy-2-methyl-5H-cyclohepta-1,3-dioxol-5-ones. An acetolysis of the brominated 5-isopropyltropolones furnished an acetylated by-product, 2,3,7-triacetoxy-5-(1,1-dimethyl-2-oxopropyl)tropone, which might be

  通过将相应的卤代托品酮或多卤代托品酮与乙酰基三氟乙酸酯进行乙酰水解，然后进行乙酸水解，可以高产率地制备二、三和四羟基托品酮。然而，使用相同的处理获得具有完全取代的乙酰氧基卤代酮的六乙酰氧托酮主要产生比预期更少的取代乙酰氧托酮；已证明形成机制涉及乙酸介导的中间形成的乙酰氧基-对-原苯醌等效物的还原。一些 2,7-未取代的 3,4-diacetoxytropones 被推导出具有环化的 1,3-dioxole 结构，2-acetoxy-2-methyl-5H-cyclohepta-1,3-dioxol-5-ones。溴化 5-异丙基托酚酮的乙酰化提供乙酰化副产物 2,3,7-三乙酰氧基-5-(1,1-二甲基-2-氧代丙基)托酮，
• The Synthesis of the Chloro and Dichloro Derivatives of 2,10-Dihydroxydicyclohepta[<i>b</i>,<i>d</i>]furan-3,9-diones
  作者：Tomoyuki Kusaba、Akira Mori、Hitoshi Takeshita

  DOI：10.1246/bcsj.58.515

  日期：1985.2

  4,8-Dichloro- and 5,7-dichloro-2,10-dihydroxydicyclohepta[b,d]furan-3,9-diones were synthesized. Although the latter could be obtained by condensation of 4-chloro-p-tropoquinone and its hydroquinone, the former required the hydrolysis of condensate of 3-chloro-p-tropoquinone and 7-chloro-5-hydroxy-2-methoxytropone. This mixed condensation led to several unsymmetrically substituted derivatives in improved yields.

  合成了 4,8-二氯和 5,7-二氯-2,10-二羟基二环庚并[b,d]呋喃-3,9-二酮。虽然后者可以通过 4-氯-对-丙醌及其对苯二酚的缩合获得，但前者则需要水解 3-氯-对-丙醌和 7-氯-5-羟基-2-甲氧基托酮的缩合物。通过这种混合缩合反应，可以得到几种非对称取代的衍生物，而且产量有所提高。
• Oxidation of some alkoxy-cycloheptatriene derivatives: unusual formation of furan and furanoids from cycloheptatrienes
  作者：Ahmet Coşkun、Murat Güney、Arif Daştan、Metin Balci

  DOI：10.1016/j.tet.2007.03.145

  日期：2007.6

  and tropone ketal derivatives with singlet oxygen and m-chloroperbenzoic acid was investigated. In most cases furan and furanoid derivatives were isolated. The structures of the formed products were determined by means of spectral data and the formation mechanism of these unusual products is discussed.

  与单线态氧和一些烷氧基环庚三烯酮环庚三烯酮和缩酮衍生物的氧化米氯过苯甲酸进行了研究。在大多数情况下，会分离出呋喃和呋喃衍生物。利用光谱数据确定了成型产物的结构，并讨论了这些异常产物的形成机理。
• TAKESHITA, HITOSHI;MORI, AKIRA;KUSABA, TOMOYUKI;WATANABE, HIROYASU, BULL. CHEM. SOC. JAP., 60,(1987) N 12, 4325-4333
  作者：TAKESHITA, HITOSHI、MORI, AKIRA、KUSABA, TOMOYUKI、WATANABE, HIROYASU

  DOI：——

  日期：——
• Improving quality of anesthesia care: opportunities for the new decade
  作者：Alex Macario、Ami Vasanawala

  DOI：10.1007/bf03019807

  日期：2001.1