A benzofuranone type of compound known as 7-hydroxy-3-(1-hydroxyethyl)-5methoxy-3,4-dimethylisobenzofuran-1 (3H)-one (1) and 4,8-dihydroxy-6-methoxy-3,4,5trimethylisochroman-l-one (2) were studied for the molecular modeling using MOPAC.Compound 1 was originally isolated from the fungus Leptosphaeria sp.KTC 727.Initial Nuclear Magnetic Resonance (NMR) analyses using I H, 13C, Correlation Spectroscopy (COSY), color touch 7/97 Heteronuclear Multiple Quantum Coherence (HMQC), Heteronuclear Multiple Bond Coherence (HMBC) My Mom Dad Is Well Trained Funny Cartoon Dog Gift For Dog Lover Personalized Shirt and Mass Spectrometry (MS) suggested 1 and 2 as the candidate planar structures.
Succeeding chemical experiments confirmed it to be 1 and not 2.This study provided new confirmatory evidence about the exclusion of 2 as possible candidate compound via theoretical computation approach using MOPAC software.