Organic chemistry simulators

[Foreigner]

I'm knowingly posting this to the wrong forum but it's only because I think the most people who can answer this question are in NPD. I'm an organic chemistry student at school and it's been decent so far. I'm good at chemistry over all, but it's getting to the point where there are so many reaction conditions and outcomes to remember that I need more direct experience to get an intuitive grasp at it. My teacher has us using synthesis summary sheets but now I have a whole binder full of them and they are a pain in the ass.

Does anyone know if there are organic chemistry synthesis simulators online, or software, where you can mess around with molecules and synthesis reaction conditions? I have ChemDraw but it doesn't have a synthesis simulator function, it's strictly for visualizing structures.

I wish there was software where you could have a starting molecule and then a side panel of all possible reagents and conditions, and you just click on them to see what would happen to the molecule.

I've searched the web but so far, nada.

 

[negrogesic]

There are crude things like this:

Synthesis Explorer

An interactive resource to help AS and A-Level chemists plan synthetic routes.

www.synthesisexplorer.co.uk

But I'm not aware of anything capable of predicting all the permutations, especially when you include variables like temperature, etc.

 

[Foreigner]

There are crude things like this:

Synthesis Explorer

An interactive resource to help AS and A-Level chemists plan synthetic routes.

www.synthesisexplorer.co.uk

But I'm not aware of anything capable of predicting all the permutations, especially when you include variables like temperature, etc.

Thanks, this is an okay start. Maybe others will more suggestions

 

[Skorpio]

I think you are asking for a lot. Going by first principles is going to get very hairy, especially when the reactions occuring follow the same rules but differ in appearance due to there being more steps to the reaction (ie something like an acid catalyzed ring closure versus an acid catalyzed dehydration of an alcohol).

Furthermore software which calculates temperature, catalyst, and solvent effects on the reaction would be paradigm changing for organic chemistry. When you read papers describing a new reaction or a new catalyst, you typically see charts of the yield of the reaction performed on compounds with different R groups, as that is the only way to know the bounds of such a system currently.

Simulating bench science from first principles is still in the realm of science fiction (especially when applied to create a useful degree of information).

 

[4meSM]

Yeah such thing doesn't really exist yet. If it did many chemists would probably be out of work lol

 

[Foreigner]

Ok, thank you the advice. Synthesis Explorer is actually pretty useful. It does 70% of what I wanted anyway.

Thank you!