Synthesis, GC-MS, spectroscopic, chemical absorption nature in various solvent, chemical reactivity, topology analyses and molecular docking evaluation of 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R): A first principle study

Benzofuranone derivatives exhibited natural studies and extensive biological applications. The Benzofurans reveal pharmaceutical properties of anti-cancer activity than standard drugs. In this current work 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a -trimethyl-, (R)- (BF5TT) structure conformed from Aegle marmelos leaves through GC-MS spectra. The geometry properties of BF5TT investigated by B3LYP/6–311++G(d,p) process by employs DFT computational. The FT-IR spectra on BF5TT molecules compare with theoretical wavenumbers interpreted Veda 04 program. The experimental UV–Visible spectra wavelength good correlated with TD-SCF using solvation model of IEFPCM by gas phase and three solvents. Molecular parameter of HOMO-LUMO, kinetic energy shows reactivity, strength and MEP map exhibit nucleophilic and electrophilic region through colour coding on BF5TT using hybrid functional method same DFT level. NBO exhibit donor-acceptor connection O10→C2–O10 with high stabilization E(2) value 42.10 kcal/mol. Topological properties ELF, LOL, RDG and electron-hole distribution used to predict localization, delocalization of bond or lone pair to anti-bond and NCI within electron density obtain by Multiwfn 3.8 and the topological indices on BF5TT determine the potential to estimates the physical properties. The docking studies obtain to predict binding orientation of anti-cancer proteins surface on title bio-compound respectively.