[(1S,5R)-5-ethanoyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] benzoate

Systemtic Name: [(1S,5R)-5-ethanoyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] benzoate Openeye Name: [(1S,5R)-5-acetyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] benzoate CAS Name: benzoic acid [(1S,5R)-5-acetyl-2,4,4-trimethyl-3-(2-phenylethynyl)-1-cyclohex-2-enyl] ester IUPAC Name: [(1S,5R)-5-acetyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] benzoate Traditional Name: benzoic acid [(1S,5R)-5-acetyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] ester Formula: C26H26O3 MolecularWeight: 386.48284

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(CC1OC(=O)C2=CC=CC=C2)C(=O)C)(C)C)C#CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C([C@@H](C[C@@H]1OC(=O)C2=CC=CC=C2)C(=O)C)(C)C)C#CC3=CC=CC=C3

InChI

InChI=1S/C26H26O3/c1-18-22(16-15-20-11-7-5-8-12-20)26(3,4)23(19(2)27)17-24(18)29-25(28)21-13-9-6-10-14-21/h5-14,23-24H,17H2,1-4H3/t23-,24-/m0/s1