A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 497-23-4, Name is Furan-2(5H)-one, molecular formula is C4H4O2. In an article, author is Takabatake, Tetsuhiko,once mentioned of 497-23-4, Name: Furan-2(5H)-one.
Discovery of orthogonal synthesis using artificial intelligence: Pd(OAc)(2)-catalyzed one-pot synthesis of benzofuran and bicyclo[3.3.1] nonane scaffolds
A synthetic route for the common intermediate, methyl 2-formylbenzofuran-7-carboxylate (7a), to efficiently assemble three bioactive benzofurans 4-6 was explored using the artificial intelligence system SYNSUP. Among the routes proposed by SYNSUP, we investigated a three-step synthesis of 7a using methyl 4-ally-3-oxohept-6-enoate (10). A new catalytic reaction was found in which 7a was directly obtained from 10 in a single step with a yield of 24%. It was found that this chemical yield could be increased to 74% when methyl 3-allyl-2-hydroxybenzoate (9a), an intermediate of the above one-pot transformation, was subjected to the catalytic process. In addition, in this catalytic process, 8a (76%) and 11 (77%) were each selectively synthesized from 10 by changing only the solvent. Therefore, we created a novel orthogonal synthesis of methyl 2-methylbenzofuran-7-carboxylate (8a) and methyl 9-oxobicyclo[3.3.1]nona-3,6-diene-1-carboxylate (11). Finally, the total syntheses of bioactive benzofurans 4-6 were completed smoothly using 7a and 8a. (C) 2020 Elsevier Ltd. All rights reserved.
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Reference:
Benzofuran – Wikipedia,
,Benzofuran | C8H6O – PubChem