Viable route and DFT study for the synthesis of optically active limonaketone: A barely available natural feedstock in Cedrus atlantica

•Novel, easy and efficient synthesis pathway of optically active limonaketone, starting from limonene, natural and low-cost feedstock.•Limonaketone is a high added value monoterpene, potentially important intermediate in limonene ozonolysis and barely available in Cedrus atlantica essential oil (0.1% yield).•The limonaketone was obtained in an excellent three-step synthesis: limonene epoxidation, ozonolysis of the epoxide product and a deoxygenation in presence of Zn as a catalyst.•The optically pure limonaketone has been efficiently synthesized from limonene with an overall yield of 84%.•A MEDT analysis was carried out by using DFT calculations at the M06–2X/6–311G(d,p) (LANL2DZ for Zn) level to understand the observed chemoselectivity and the mechanistic aspect in the Zn-catalyzed deoxygenation step.•The deoxygenation reaction of epoxide follows a stepwise mechanism with an easy reaction in terms of energetics, which is in good agreement with the experimental observations.