[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C22H27BrO3 MolecularWeight: 419.35198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C23CC4CC(C2)CC(C4)(C3)Br)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Br)C

InChI

InChI=1S/C22H27BrO3/c1-13-4-5-18(6-14(13)2)19(24)15(3)26-20(25)21-8-16-7-17(9-21)11-22(23,10-16)12-21/h4-6,15-17H,7-12H2,1-3H3/t15-,16-,17+,21?,22?/m0/s1