Tutorial Synthesis Design with the WODCA Program

5 Tutorial Synthesis Design with the WODCA Program 

In order to draw a desired target compound WODCA provides a molecule editor which has to be launched. This can be performed by pressing the New Compound button in WODCA s button bar, The molecule editor is then started and aftei wards the target compound can be drawn directly with the mouse. 

The disconnection strategy Carbon-Heteroatom Bonds gives only one strategic bond, which is rated with a value of 100. 

The strategic bond is disconnected by just clicking with the mouse on it. A suitable synthesis precursor is then generated automatically by WODCA by adding appropriate atoms or groups to the open valences. 

Both precursors can be used as reactants in an aldol condensation. It has to be emphasized that the chlorine atom in 4 has to be considered as a representative for any electron-withdrawing group in particular, in the case presented here, it would best be taken as an OEt group. In order to verify this proposal, a reaction substructure search is initiated in the Chcmlnform reaction database of 1997. 

---