Z-2,3,4,5,12,13,14,15-octahydro-10H-1,18:6,8-diethanediylidenedicyclopenta[l,n][1,9]dioxacycloheptadecine-10,16(11H)-dione | 1374569-34-2

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: Z-2,3,4,5,12,13,14,15-octahydro-10H-1,18:6,8-diethanediylidenedicyclopenta[l,n][1,9]dioxacycloheptadecine-10,16(11H)-dione
• CAS: 1374569-34-2
• 化学式: C₂₅H₂₄O₄
• 分子量: 388.463
• InChiKey: MBKHUBYZRFXLCD-MRCUWXFGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  29.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Z-2,3,4,5,12,13,14,15-octahydro-10H-1,18:6,8-diethanediylidenedicyclopenta[l,n][1,9]dioxacycloheptadecine-10,16(11H)-dione 在 lithium aluminium tetrahydride 、 三乙胺 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 2.0h， 生成 Z-13,13-dibromo-2,3,4,5,12,12a,13,13a,14,15-decahydro-10H-1,18:6,8-diethenodicyclopenta[d,f]cyclopropa[n][1,10]dioxacyclooctadecine-10,16(11H)-dione
  参考文献：
  名称：

  Force–Reactivity Property of a Single Monomer Is Sufficient To Predict the Micromechanical Behavior of Its Polymer

  摘要：

  We demonstrate an accurate prediction of the micromechanical behavior of a single chain of cydopropanated polybutadiene, which is governed by rapid isomerization of the cyclopropane moieties at similar to 1.2 nN, from the force rate correlation of this reaction measured in a small series of increasingly strained macrocycles. The data demonstrate that a single physical quantity, force, uniquely defines the dynamics across length scales from >100 to <1 nm and that strain imposed through molecular design and that imposed by micromanipulation techniques have equivalent effects on the kinetics of a chemical reaction. This represents a new method of screening potential monomers for applications in stress-responsive materials that could also facilitate atomistic interpretations of single-molecule force experiments.

  DOI：

  10.1021/ja301928d
• 作为产物：
  描述：

  bis(3-oxo-2,3-dihydro-1H-inden-5-yl) heptanedioate 在 四氯化钛 、 锌 作用下， 以 四氢呋喃 为溶剂， 反应 3.5h， 以78%的产率得到Z-2,3,4,5,12,13,14,15-octahydro-10H-1,18:6,8-diethanediylidenedicyclopenta[l,n][1,9]dioxacycloheptadecine-10,16(11H)-dione
  参考文献：
  名称：

  Force–Reactivity Property of a Single Monomer Is Sufficient To Predict the Micromechanical Behavior of Its Polymer

  摘要：

  We demonstrate an accurate prediction of the micromechanical behavior of a single chain of cydopropanated polybutadiene, which is governed by rapid isomerization of the cyclopropane moieties at similar to 1.2 nN, from the force rate correlation of this reaction measured in a small series of increasingly strained macrocycles. The data demonstrate that a single physical quantity, force, uniquely defines the dynamics across length scales from >100 to <1 nm and that strain imposed through molecular design and that imposed by micromanipulation techniques have equivalent effects on the kinetics of a chemical reaction. This represents a new method of screening potential monomers for applications in stress-responsive materials that could also facilitate atomistic interpretations of single-molecule force experiments.

  DOI：

  10.1021/ja301928d