[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] adamantane-1-carboxylate

Systemtic Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] adamantane-1-carboxylate Openeye Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [5,5-dimethyl-2-[(4-nitrophenyl)thio]-3-oxo-1-cyclohexenyl] ester IUPAC Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [3-keto-5,5-dimethyl-2-[(4-nitrophenyl)thio]cyclohexen-1-yl] ester Formula: C25H29NO5S MolecularWeight: 455.56646

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=C(C(=O)C1)SC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C34CC5CC(C3)CC(C5)C4)C

Isomeric SMILES

CC1(CC(=C(C(=O)C1)SC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C34CC5CC(C3)CC(C5)C4)C

InChI

InChI=1S/C25H29NO5S/c1-24(2)13-20(27)22(32-19-5-3-18(4-6-19)26(29)30)21(14-24)31-23(28)25-10-15-7-16(11-25)9-17(8-15)12-25/h3-6,15-17H,7-14H2,1-2H3