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

Systemtic Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] adamantane-2-carboxylate Openeye Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] adamantane-2-carboxylate CAS Name: 2-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-2-carboxylate Traditional Name: adamantane-2-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)C3C4CC5CC(C4)CC3C5)C

Isomeric SMILES

CC1(CC(=C(C(=O)C1)SC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C3C4CC5CC(C4)CC3C5)C

InChI

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