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

Systemtic Name: [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate benzoate Openeye Name: [(1R,5R)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate benzoate CAS Name: 3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester benzoate IUPAC Name: [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate benzoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid [(1R,5R)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester benzoate Formula: C27H35NO5 MolecularWeight: 453.5705

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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.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H30NO3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h4-8,14,16-19,22H,9-13H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1/t16-,17-,18?,19?,21?;/m1./s1