5-Methyl-2-[[4-[[4-methyl-2,6-bis(prop-2-ynoxymethyl)phenoxy]methyl]phenyl]methoxy]-1,3-bis(prop-2-ynoxymethyl)benzene | 500991-94-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-Methyl-2-[[4-[[4-methyl-2,6-bis(prop-2-ynoxymethyl)phenoxy]methyl]phenyl]methoxy]-1,3-bis(prop-2-ynoxymethyl)benzene
• CAS: 500991-94-6
• 化学式: C₃₈H₃₈O₆
• 分子量: 590.716
• InChiKey: OFYNBOWOVBBDCP-UHFFFAOYSA-N

物化性质

• 沸点：
  704.0±55.0 °C(Predicted)
• 密度：
  1.146±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  44
• 可旋转键数：
  18
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-Methyl-2-[[4-[[4-methyl-2,6-bis(prop-2-ynoxymethyl)phenoxy]methyl]phenyl]methoxy]-1,3-bis(prop-2-ynoxymethyl)benzene 在 copper diacetate 作用下， 以 吡啶 、 乙腈 为溶剂， 反应 2.0h， 以40%的产率得到3,18-Dimethyl-7,14,22,29,32,39-hexaoxapentacyclo[14.14.10.234,37.05,31.020,40]dotetraconta-1(31),2,4,16,18,20(40),34(42),35,37(41)-nonaen-9,11,24,26-tetrayne
  参考文献：
  名称：

  Synthesis and conformational behaviour of new intra-annularly linked cyclophane possessing a 1,6-dioxahexa-2,4-diyne spacer

  摘要：

  The new intra-annularly linked cyclophane 1 was synthesized in five steps from p-cresol by intramolecular Eglington coupling of precyclophane 5. From the H-1 NMR data, it was evident that the cyclophane I exists predominantly as conformer 1a rather than 1b at room temperature. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01854-3
• 作为产物：
  描述：

  {2-[4-(2,6-Bis-hydroxymethyl-4-methyl-phenoxymethyl)-benzyloxy]-3-hydroxymethyl-5-methyl-phenyl}-methanol 在 三溴化磷 、 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 5-Methyl-2-[[4-[[4-methyl-2,6-bis(prop-2-ynoxymethyl)phenoxy]methyl]phenyl]methoxy]-1,3-bis(prop-2-ynoxymethyl)benzene
  参考文献：
  名称：

  Synthesis and conformational behaviour of new intra-annularly linked cyclophane possessing a 1,6-dioxahexa-2,4-diyne spacer

  摘要：

  The new intra-annularly linked cyclophane 1 was synthesized in five steps from p-cresol by intramolecular Eglington coupling of precyclophane 5. From the H-1 NMR data, it was evident that the cyclophane I exists predominantly as conformer 1a rather than 1b at room temperature. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01854-3