Isomer problem

Is there a possibility in Marvin Sketch for determine all the
different isomers that will form out of a reaction? Can Marvin
Sketch 'calculate' this for me?

Dear Koen,

MarvinSketch can calculate isomers of the input structure(s) -only.

Our Reactor can generate the different isomers that could form out of a reaction. You can find our product details at : http://www.chemaxon.com/products/reactor/ ,

the user manual at: http://www.chemaxon.com/jchem/doc/user/reactor.html,

and some useful questions and answers here: http://www.chemaxon.com/jchem/doc/user/ReactorFAQ.html#selectivity

Should you have more questions, feel free to contact us.

 

Best Regards,

Viktoria

Hello,

I think I dont understand the way the program workt!
Here is a  brief description of what I have to do:

I need to alkoxylate a molecule with 4 hydroxylgroeps. The Moleculair weight I have to archieve is 2000. Therefore,
I need to put 43 ethyleneoxide groups onto my startermolecule, pentaerythritol. The problem is that with this kind of ethoxylation, a lot of different isomers can be formed. By means of this program(Reactor), I want to estimate the amount of isomers that can be formed because drawing all these stuctures will lead tot mistakes and a loss of time. Along with this pentaerythritol, there is also water in the mixture that causes formation of glycols. I dont take this into account!

Can you help me to complete/improve my file and help me to find all those isomers? Thanks a lot!

Koen

Hello,

I'm working on your reaction. I'll get back to you with the reaction file soon.

BR

Viktoria

Dear Koen,

We made a small modification on your reaction file (find attached).
We did not set any reactivity or selectivity rules that would narrow down the number of synthetically feasible products, so the 43 fold excess of EtO would generate too many isomers by the end of the reaction.

Unfortunately, Reactor has not been tested for polymerization reactions so far. Reactor combines the reactants in the  memory and the process could reach the capacity of the memory in case of too many products  (in this case as early as 12 fold excess of EtO).

Using more memory would give a better chance for the solution of this task.
An other solution (workaround) could be that you should perform the reaction in a step-by-step way: generate the reaction products for reactant ratio 1:5 then run the reaction again using the output of the first reacton as input and set the ratio to 1:1, and so on...


Thank you for this great feedback. We will plan to solve this memory task in a later version of Reactor.

BR
Viktoria