2D clean and stereochemistry

User 80c35730b2

17-01-2012 19:41:57

Hi


I've attached a before-2d-clean.mol and an after-2d-clean.mol that was created via MarvinSketch .NET 5.5.0.1. The stereochemistry of the bridgehead oxygen atom appears incorrect. Can anyone advise. Thanks

ChemAxon 5433b8e56b

19-01-2012 13:45:26

Hi,


I have moved this topic to the structure representation forum, my colleagues will answer for you soon.


Regards,
Istvan

ChemAxon 25dcd765a3

19-01-2012 15:25:24

Hi,


According to the chirality values (View->Stereo->R/S labels-> All) they are the same, before and after cleaning. (The descriptors are the same for the atoms before and after the cleaning.) However, I agree that it is really hard to see this (e.g. the carboxyl group is pointing downward).