Hi, I have multiple question regarding classification of the following structure using the Revised Cramer rules. The structure is:
C1C2CCC(C1)C(=O)OCCCCOCCCCOCCCCOC2=O
I'm wondering if the answer to question 1 should have been Yes because of the presence of two ester groups. Are there rules for hydrolysis available somewhere? Toxtree answered this question No.
For question 22 Toxtree answered No, despite there being more than 12 carbons in the rings.
One last question, within Toxtree are cyclic diesters considered lactones?
Thank you
Todd
The hydrolysis rules are described in the manual https://sourceforge.net/projects/toxtree/files/toxtree/Toxtree_user_manual.pdf/download
The question 22 (Common component of the food) also relies on a predefined lookup list, same reasoning a for Q1
The tree and the rules can also be inspected via the Method/View decision tree menu
The lookup lists location can be found using the Help/Files info menu.
Last edit: Nina Jeliazkova 2020-09-25
Thank you for the response. I will refer to the manual and other references.
I was using the Revised Cramer rules so Q22 is about the number of carbons in the rings of the structure. For the query structure above, the Toxtree answer appears to be incorrect. It answered "No" when there are many more ring carbons than 12.
Oh, ok, we'll check the implementation. There is no manual for the RDT yet, but the descriptions of rules can be examined the same way as above. And of course the source code.