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

Systemtic Name: methanesulfonate; [(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate Openeye Name: [(1S,5R)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate; methanesulfonate CAS Name: 3-hydroxy-2-phenylpropanoic acid [(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester; methanesulfonate IUPAC Name: methanesulfonate; [(1S,5R)-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 [(1S,5R)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester mesylate Formula: C21H33NO6S MolecularWeight: 427.55482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H30NO3.CH4O3S/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;1-5(2,3)4/h4-8,14,16-19,22H,9-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/t16-,17+,18?,19?,21?;