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Data Sheet 1_Selective isomerization of 2,3-disubstituted butanediacetal esters and thioesters using lithium and sodium enolates: effects of bases and additives on stereoselectivity.pdf

Title: Data Sheet 1_Selective isomerization of 2,3-disubstituted butanediacetal esters and thioesters using lithium and sodium enolates: effects of bases and additives on stereoselectivity.pdf
Authors: Adam Drop; Magdalena Grzegolec; Bożena Frąckowiak-Wojtasek
Publication Year: 2026
Collection: Frontiers: Figshare
Subject Terms: Organic Chemistry; butanediacetals (BDAs); enolate ions; hexamethylphosphoramide (HMPA); isomerization; lithium chloride; lithium diisopropylamide (LDA); sodium isopropyl (trimethylsilyl)amide (NaPTA)
Description: The study concerned the stereoselective isomerisation of S2,S3-diethyl (2R,3R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarbotioate to the isomer S2, S3-diethyl (2R,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarbotioate via stable lithium and sodium enolates. For this purpose, enolate anions were generated using lithium diisopropylamide (LDA) and sodium isopropyl(trimethylsilyl)amide (NaPTA), using methanol as a proton source. Optimal stereoselectivity was achieved using 2.2 equivalents of LDA or NaPTA, yielding isomer ratios of 1:6.3 and 1:6.1, respectively, and good yields of 68% and 79%. The selectivity of the reaction was further increased in the presence of 10% (v/v) HMPA or six equivalents of LiCl in systems with LDA, indicating the important role of metal complexation. A symmetrical bis(silyl enol ether) with a Z,Z configuration of double bonds was isolated from the enolate formed during the reaction, confirming the ordered geometry of the system. The observed stereoselectivity is explained by the non-equivalence of the two possible enolates and the chelation-controlled desymmetrisation of the dienolate. Both NaPTA and LDA enabled selective isomerisation without additives, with NaPTA proving particularly effective for related butanediacetal derivatives containing thioesters, providing >90% cis isomer yield for the mixed ester–thioester substrate. These results show that NaPTA is an efficient and highly stereoselective base for the isomerisation of thioester-containing butanediacetals, expanding the possibilities of stereocontrolled enolate chemistry.
Document Type: dataset
Language: unknown
DOI: 10.3389/fchem.2026.1750600.s001
Availability: https://doi.org/10.3389/fchem.2026.1750600.s001; https://figshare.com/articles/dataset/Data_Sheet_1_Selective_isomerization_of_2_3-disubstituted_butanediacetal_esters_and_thioesters_using_lithium_and_sodium_enolates_effects_of_bases_and_additives_on_stereoselectivity_pdf/31246837
Rights: CC BY 4.0
Accession Number: edsbas.3491DE92
Database: BASE