Substituent effects on the rearrangements of cyclohexyl to cyclopentyl radicals involving avermectin-related radicals

J Org Chem. 2008 Nov 7;73(21):8175-81. doi: 10.1021/jo800923a. Epub 2008 Oct 9.

Abstract

The rearrangement of a substituted cyclohexyl radical to a cyclopentylmethyl radical on the skeleton of avermectin B1 has been investigated using density functional (UB3LYP/6-31G(d)) and G3MP2B3 computational methods. The rearrangement is preferred when highly radical stabilizing groups are present at the 2- and 3-positions of the cyclohexyl radical. A substituent on the 3-position of the cyclohexyl radical enables ring-cleavage of the cyclohexyl radical, while a radical stabilizing substituent on the 2-position of the cyclohexyl radical stabilizes the final cyclopentylmethyl radical, enabling the overall rearrangement and reversing the normal thermodynamic preference for the hexenyl radical ring closure.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Cyclohexanes / chemistry*
  • Cyclopentanes / chemistry*
  • Free Radicals / chemistry*
  • Ivermectin / analogs & derivatives*
  • Ivermectin / chemistry
  • Models, Molecular
  • Thermodynamics

Substances

  • Cyclohexanes
  • Cyclopentanes
  • Free Radicals
  • Ivermectin
  • avermectin