tetraethyl 4,5-bis(4-methoxyphenyl)cyclohex-4-ene-1,1,2,2-tetracarboxylate | 856440-31-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: tetraethyl 4,5-bis(4-methoxyphenyl)cyclohex-4-ene-1,1,2,2-tetracarboxylate
• CAS: 856440-31-8
• 化学式: C₃₂H₃₈O₁₀
• 分子量: 582.648
• InChiKey: NTYHTRLECHTJKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  42
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  124
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  tetraethyl 4,5-bis(4-methoxyphenyl)cyclohex-4-ene-1,1,2,2-tetracarboxylate 在 六甲基磷酰三胺 、 sodium tetrahydroborate 、 lithium aluminium tetrahydride 、 三溴化硼 、 lithium bromide 作用下， 以 四氢呋喃 、 吡啶 、 乙二醇乙醚 、 二氯甲烷 为溶剂， 反应 167.0h， 生成 4-[2-(4-Hydroxyphenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]phenol
  参考文献：
  名称：

  Potent Estrogen Receptor Ligands Based on Bisphenols with a Globular Hydrophobic Core

  摘要：

  Candidate estrogen receptor (ER) ligands with two phenolic residues on a three-dimensional hydrophobic core structure (carborane, bicyclo[2.2.2]octene, or adamantane) were synthesized and biologically evaluated. The biological properties of the ligands were markedly dependent on the nature of the hydrophobic core structure. Bis(4-hydroxyphenyl)-o-carborane (6) was a partial agonist/antagonist for ER. 1,2Bis(4-hydroxyphenyl)bicyclo[2.2.2]octene (10) exhibited potent agonist activity for ER, even though the two phenolic groups are located similarly to those of 6.

  DOI：

  10.1021/jm050195r
• 作为产物：
  描述：

  (E/Z)-1,4-dibromo-2,3-bis(4-methoxyphenyl)but-2-ene 、 1,1,2,2-四乙氧基乙烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 14.25h， 以3.42 g的产率得到tetraethyl 4,5-bis(4-methoxyphenyl)cyclohex-4-ene-1,1,2,2-tetracarboxylate
  参考文献：
  名称：

  Potent Estrogen Receptor Ligands Based on Bisphenols with a Globular Hydrophobic Core

  摘要：

  Candidate estrogen receptor (ER) ligands with two phenolic residues on a three-dimensional hydrophobic core structure (carborane, bicyclo[2.2.2]octene, or adamantane) were synthesized and biologically evaluated. The biological properties of the ligands were markedly dependent on the nature of the hydrophobic core structure. Bis(4-hydroxyphenyl)-o-carborane (6) was a partial agonist/antagonist for ER. 1,2Bis(4-hydroxyphenyl)bicyclo[2.2.2]octene (10) exhibited potent agonist activity for ER, even though the two phenolic groups are located similarly to those of 6.

  DOI：

  10.1021/jm050195r

文献信息

• Potent Estrogen Receptor Ligands Based on Bisphenols with a Globular Hydrophobic Core
  作者：Yasuyuki Endo、Tomohiro Yoshimi、Kiminori Ohta、Tomoharu Suzuki、Shigeru Ohta

  DOI：10.1021/jm050195r

  日期：2005.6.1

  Candidate estrogen receptor (ER) ligands with two phenolic residues on a three-dimensional hydrophobic core structure (carborane, bicyclo[2.2.2]octene, or adamantane) were synthesized and biologically evaluated. The biological properties of the ligands were markedly dependent on the nature of the hydrophobic core structure. Bis(4-hydroxyphenyl)-o-carborane (6) was a partial agonist/antagonist for ER. 1,2Bis(4-hydroxyphenyl)bicyclo[2.2.2]octene (10) exhibited potent agonist activity for ER, even though the two phenolic groups are located similarly to those of 6.