4-methylbenzenesulfonate; [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate

Systemtic Name: 4-methylbenzenesulfonate; [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate Openeye Name: [(1R,5S)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate; 4-methylbenzenesulfonate CAS Name: 3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester tosylate Formula: C27H37NO6S MolecularWeight: 503.65078

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C

InChI

InChI=1S/C20H30NO3.C7H8O3S/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,14,16-19,22H,9-13H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t16-,17+,18?,19?,21?;