Introducing the Reaction Scheme

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The reaction scheme describes the transformation to be performed on the reactant molecules. It is not an exact reaction equation but a general representation of the desired virtual modification of the starting compounds.

Let's consider an oxidation reaction of alcohols to carboxylic acids. The functional group transformation can be written as:

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Reactor will search hydroxy groups connected to a carbon atom with a single bond in the provided reactant molecules. Once this structural part is found, the compound in question is modified according the reaction scheme.

Here are some sample reactions that will be virtually performed by Reactor using the reaction scheme above:

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images/download/attachments/1803374/oxidation_example2.png

images/download/attachments/1803374/oxidation_example3.png

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Note, that in case of two hydroxyl groups in the same structure, each hydroxyl function is transformed separately. Thus, two distinct reactions are processed by Reactor.


Would you like to learn about how to make reaction schemes more specific? Visit Advanced Reaction Scheme Drawing!