An Attempt Method for Developing New Synthetic Routes by Fusing Computational Chemistry and Chemoinformatics: Syntheses of Ethyl and Benzyl Methacrylates

In synthesizing target compounds, synthetic chemists search for and examine papers concerning syntheses to create their own synthetic routes. Synthetic route design system programs such as AIPHOS and EROS can also create many synthetic routes for targets compounds. However, it takes a long time to experimentally test all the routes created by these programs. Therefore, computational chemistry has been used to investigate mechanisms of chemical reactions which have already been examined experimentally. It is feasible to consider theoretical methods as effective in examining whether or not synthetic routes from chemoinformatics can be used practically for synthesizing target compounds. There are many difficulties associated with the aforementioned application, because theoretical calculations have to be done without information from experimental works. In the present study, we proved that this concept works well for synthetic routes of benzyl methacrylate, created from the KOSP and TOSP programs.