Computer-Assisted Elucidation of Molecular Structure with Stereochemistry

Abstract

A computer-based method for constrained generation of configurational stereoisomers is described. A stereoisomer generator capable of exhaustive and irredundant generation of configurational stereoisomers is constrained by atom type, substructures bearing configuration designations, and molecular symmetry to generate only those stereoisomers which are allowed by available data. This method, when coupled to a generator of constitutional isomers, provides the complete set of stereoisomers which represent potential solutions to a structure elucidation problem. © 1980, American Chemical Society. All rights reserved.