[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C20H22ClNO5 MolecularWeight: 391.84538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H22ClNO5/c1-12-2-3-15(5-16(12)22(25)26)17(23)10-27-18(24)19-6-13-4-14(7-19)9-20(21,8-13)11-19/h2-3,5,13-14H,4,6-11H2,1H3/t13-,14+,19?,20?