Benzoic acid (R)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-methyl ester | 195703-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃二恶英
• 英文名称: Benzoic acid (R)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-methyl ester
• CAS: 195703-40-3
• 化学式: C₃₂H₄₃NO₁₂
• 分子量: 633.693
• InChiKey: OVNFOQWAGXKTGG-BWZCNSDNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  45.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  146.31
• 氢给体数：
  1.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid (R)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-methyl ester 在 lithium hydroxide 作用下， 以 甲醇 为溶剂， 生成 (R)-N-[(4R,4aS,6R,8S,8aR)-6-((S)-2,3-Dihydroxy-propyl)-8-methoxy-7,7-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-acetamide
  参考文献：
  名称：

  Synthesis and biological activity of artificial analogs of mycalamide A

  摘要：

  Artificial analogs of mycalamide A, a potent antitumor and antiviral compound isolated from a New Zealand marine sponge, were synthesized and their biological activities were tested. (C) 1997 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00365-x
• 作为产物：
  描述：

  Benzoic acid (R)-((2R,4R,5R,6R)-4-hydroxymethyl-2-methoxy-5,6-dimethyl-tetrahydro-pyran-2-yl)-methoxycarbonyl-methyl ester 在 4-二甲氨基吡啶 、 三丁基膦 、 双氧水 、 lithium thiopropiolate 、 三乙胺 作用下， 以 四氢呋喃 、 六甲基磷酰三胺 、 二氯甲烷 为溶剂， 生成 Benzoic acid (R)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-methyl ester
  参考文献：
  名称：

  Synthesis and biological activity of artificial analogs of mycalamide A

  摘要：

  Artificial analogs of mycalamide A, a potent antitumor and antiviral compound isolated from a New Zealand marine sponge, were synthesized and their biological activities were tested. (C) 1997 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00365-x