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Computation and structural elucidation of compounds formed via epoxide alcoholysis

Isobenzofuranones are known for their wide range of biological activities such as fungicide, insecticide, and anticancer. The search for novel bioactive compounds was performed by reaction of epoxide 2 with methanol, ethanol, propan‐1‐ol, propan‐2‐ol, and butan‐1‐ol. The mechanism for the stereoselective and stereospecific epoxide opening with methanol was reasoned by calculating the transition states for the t...