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

Systemtic Name: [(1S,5S)-2,4,4-trimethyl-3-(2-phenylethynyl)-5-prop-1-en-2-yl-cyclohex-2-en-1-yl] benzoate Openeye Name: [(1S,5S)-5-isopropenyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] benzoate CAS Name: benzoic acid [(1S,5S)-2,4,4-trimethyl-5-(1-methylethenyl)-3-(2-phenylethynyl)-1-cyclohex-2-enyl] ester IUPAC Name: [(1S,5S)-2,4,4-trimethyl-3-(2-phenylethynyl)-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate Traditional Name: benzoic acid [(1S,5S)-5-isopropenyl-2,4,4-trimethyl-3-(2-phenylethynyl)cyclohex-2-en-1-yl] ester Formula: C27H28O2 MolecularWeight: 384.51002

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C27H28O2/c1-19(2)24-18-25(29-26(28)22-14-10-7-11-15-22)20(3)23(27(24,4)5)17-16-21-12-8-6-9-13-21/h6-15,24-25H,1,18H2,2-5H3/t24-,25-/m0/s1