Vitas-M small molecule compound
methyl (3aS,4S,7R,7aS)-8-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-4,7-(epiminomethano)-2-benzofuran-9-carboxylate
Catalog ID
STK526785
SMILES COC(=O)N1C(C)[C@H]2C=C[C@@H]1[C@@H]1[C@H]2C(=O)OC1=O
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C12H13NO5 MW 251.24 g/mol Purity >90% as per NMR
InChI
InChI=1S/C12H13NO5/c1-5-6-3-4-7(13(5)12(16)17-2)9-8(6)10(14)18-11(9)15/h3-9H,1-2H3/t5?,6-,7-,8-,9+/m0/s1InChIKey
QTBGPQWMVFKTIF-BQNZPOLKSA-NSynonyms
302780-11-6(3aS4S7R7aS)methyl8methyl13dioxo133a477ahexahydro47(epiminomethano)isobenzofuran9carboxylate
302780116
CC1C2C=CC(N1C(=O)OC)C3C2C(=O)OC3=O
COC(=O)N1C(C)(C@@H)2C=C(C@H)1(C@@H)1(C@H)2C(=O)OC1=O
COC(=O)N1C(C)(C@H)2C=C(C@@H)1(C@@H)1(C@H)2C(=O)OC1=O
InChI=1SC12H13NO5c156347(13(5)12(16)172)98(6)10(14)1811(9)15h39H12H3t5?678+9m1s1
methyl(3aS4S7R7aS)8methyl13dioxo133a477ahexahydro47(epiminomethano)2benzofuran9carboxylate
MFCD18241566
ZINC000100674672
ZINC000100674677
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