[2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate

Systemtic Name: [2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate Openeye Name: [2-(2,5-dimethylphenyl)-2-oxo-ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid [2-(2,5-dimethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid [2-(2,5-dimethylphenyl)-2-keto-ethyl] ester Formula: C22H27BrO3 MolecularWeight: 419.35198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)COC(=O)CC23C[C@H]4C[C@@H](C2)CC(C4)(C3)Br

InChI

InChI=1S/C22H27BrO3/c1-14-3-4-15(2)18(5-14)19(24)12-26-20(25)11-21-7-16-6-17(8-21)10-22(23,9-16)13-21/h3-5,16-17H,6-13H2,1-2H3/t16-,17+,21?,22?