[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 9-oxidanylidenebicyclo[3.3.1]nonane-3-carboxylate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 9-oxidanylidenebicyclo[3.3.1]nonane-3-carboxylate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate CAS Name: 9-oxo-3-bicyclo[3.3.1]nonanecarboxylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate Traditional Name: 9-ketobicyclo[3.3.1]nonane-3-carboxylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2CC3CCCC(C2)C3=O)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2CC3CCCC(C2)C3=O)SC

InChI

InChI=1S/C21H25NO5S/c1-12(23)22-17-10-13(6-7-19(17)28-2)18(24)11-27-21(26)16-8-14-4-3-5-15(9-16)20(14)25/h6-7,10,14-16H,3-5,8-9,11H2,1-2H3,(H,22,23)