[(1R,5R)-3,3,5-trimethyl-5-oxidanyl-4-(3-oxidanylidenebut-1-enylidene)cyclohexyl] 4-bromanylbenzoate

Systemtic Name: [(1R,5R)-3,3,5-trimethyl-5-oxidanyl-4-(3-oxidanylidenebut-1-enylidene)cyclohexyl] 4-bromanylbenzoate Openeye Name: [(1R,3R)-3-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohexyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [(1R,3R)-3-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohexyl] ester IUPAC Name: [(1R,3R)-3-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohexyl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [(1R,3R)-3-hydroxy-4-(3-ketobut-1-enylidene)-3,5,5-trimethyl-cyclohexyl] ester Formula: C20H23BrO4 MolecularWeight: 407.29822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C=C=C1C(CC(CC1(C)O)OC(=O)C2=CC=C(C=C2)Br)(C)C

Isomeric SMILES

CC(=O)C=C=C1[C@](C[C@@H](CC1(C)C)OC(=O)C2=CC=C(C=C2)Br)(C)O

InChI

InChI=1S/C20H23BrO4/c1-13(22)5-10-17-19(2,3)11-16(12-20(17,4)24)25-18(23)14-6-8-15(21)9-7-14/h5-9,16,24H,11-12H2,1-4H3/t10?,16-,20-/m1/s1