[(2S)-1-(4-methylphenyl)-1-oxidanylidene-propan-2-yl] 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate

Systemtic Name: [(2S)-1-(4-methylphenyl)-1-oxidanylidene-propan-2-yl] 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(p-tolyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid [(1S)-2-keto-1-methyl-2-(p-tolyl)ethyl] ester Formula: C22H27BrO3 MolecularWeight: 419.35198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27BrO3/c1-14-3-5-18(6-4-14)20(25)15(2)26-19(24)12-21-8-16-7-17(9-21)11-22(23,10-16)13-21/h3-6,15-17H,7-13H2,1-2H3/t15-,16-,17+,21?,22?/m0/s1