(4-iodophenyl) (3S,5S)-3,5-ditert-butylcyclohexane-1-carboxylate

Systemtic Name: (4-iodophenyl) (3S,5S)-3,5-ditert-butylcyclohexane-1-carboxylate Openeye Name: (4-iodophenyl) (3S,5S)-3,5-ditert-butylcyclohexanecarboxylate CAS Name: (3S,5S)-3,5-ditert-butyl-1-cyclohexanecarboxylic acid (4-iodophenyl) ester IUPAC Name: (4-iodophenyl) (3S,5S)-3,5-ditert-butylcyclohexane-1-carboxylate Traditional Name: (3S,5S)-3,5-ditert-butylcyclohexanecarboxylic acid (4-iodophenyl) ester Formula: C21H31IO2 MolecularWeight: 442.37411

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CC(CC(C1)C(C)(C)C)C(=O)OC2=CC=C(C=C2)I

Isomeric SMILES

CC(C)(C)[C@H]1C[C@@H](CC(C1)C(=O)OC2=CC=C(C=C2)I)C(C)(C)C

InChI

InChI=1S/C21H31IO2/c1-20(2,3)15-11-14(12-16(13-15)21(4,5)6)19(23)24-18-9-7-17(22)8-10-18/h7-10,14-16H,11-13H2,1-6H3/t15-,16-/m1/s1