Moreover, we used density functional theory to probe the relative thermodynamics of the final dehydration step between monastrol and trifluoromonastrol. The ΔG of dehydration of the hemiaminal to synthesize monastrol was only 2.716 kcal/mol, while the change in energy for the dehydration of the hexahydropyrimidine to form trifluoromonastrol was 14.640 kcal/mol, accounting for the differences observed in synthesizing the dehydrated product.