cyanomethyl (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

Systemtic Name: cyanomethyl (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate Openeye Name: cyanomethyl (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate CAS Name: (5S,7R)-3-(3,4-dimethylphenyl)-1-adamantanecarboxylic acid cyanomethyl ester IUPAC Name: cyanomethyl (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate Traditional Name: (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid cyanomethyl ester Formula: C21H25NO2 MolecularWeight: 323.4287

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC#N)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)C(=O)OCC#N)C

InChI

InChI=1S/C21H25NO2/c1-14-3-4-18(7-15(14)2)20-9-16-8-17(10-20)12-21(11-16,13-20)19(23)24-6-5-22/h3-4,7,16-17H,6,8-13H2,1-2H3/t16-,17+,20?,21?