(5S,7R)-3-(2,4,5-tricyanophenyl)adamantane-1-carboxylic acid

Systemtic Name: (5S,7R)-3-(2,4,5-tricyanophenyl)adamantane-1-carboxylic acid Openeye Name: (5S,7R)-3-(2,4,5-tricyanophenyl)adamantane-1-carboxylic acid CAS Name: (5S,7R)-3-(2,4,5-tricyanophenyl)-1-adamantanecarboxylic acid IUPAC Name: (5S,7R)-3-(2,4,5-tricyanophenyl)adamantane-1-carboxylic acid Traditional Name: (5S,7R)-3-(2,4,5-tricyanophenyl)adamantane-1-carboxylic acid Formula: C20H17N3O2 MolecularWeight: 331.36788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=C(C=C(C(=C4)C#N)C#N)C#N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)C(=O)O)C4=C(C=C(C(=C4)C#N)C#N)C#N

InChI

InChI=1S/C20H17N3O2/c21-8-14-2-16(10-23)17(3-15(14)9-22)19-4-12-1-13(5-19)7-20(6-12,11-19)18(24)25/h2-3,12-13H,1,4-7,11H2,(H,24,25)/t12-,13+,19?,20?