Remove explicit hydrogen removing some stereochemistry

User bd69837856

21-10-2010 11:09:22

In some cases where two tetrahedral stereocentres are adjacent to each other the "Remove Explicit Hydrogen" can remove one of the stereocentres.


I attach an example where this is the case - the stereocentre on the six membered ring is undefined after the remove explicit hydrogen has been perfomed. It looks like the cause is that the bond between the stereocentres is assigned to be a wedge hence making assigning appropriate wedge/hatch bonds to the other stereocentre problematic. Perhaps when assigning the wedge/hatch bonds, bonds that do not connect stereocentres could be favoured.

ChemAxon 25dcd765a3

25-10-2010 07:21:35

Thank you for the report!


Assigning the wedge/hatch bonds, bonds that do not connect stereocentres is favoured by default, but it seem to be a bug somewhere. We'll fix it ASAP, but the fix can appear only in 5.4.1.


All the best


Andras

ChemAxon 25dcd765a3

04-11-2010 12:19:58

The fix will appear in Marvin 5.4.


Andras