(6-ethanoyl-8-methyl-6-nitroso-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate

Systemtic Name: (6-ethanoyl-8-methyl-6-nitroso-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate Openeye Name: (6-acetyl-8-isopropyl-8-methyl-6-nitroso-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate CAS Name: 3-hydroxy-2-phenylpropanoic acid (6-acetyl-8-methyl-6-nitroso-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) ester IUPAC Name: (6-acetyl-8-methyl-6-nitroso-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid (6-acetyl-8-isopropyl-8-methyl-6-nitroso-8-azoniabicyclo[3.2.1]octan-3-yl) ester Formula: C22H31N2O5+ MolecularWeight: 403.49194

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[N+]1(C2CC(CC1C(C2)(C(=O)C)N=O)OC(=O)C(CO)C3=CC=CC=C3)C

Isomeric SMILES

CC(C)[N+]1(C2CC(CC1C(C2)(C(=O)C)N=O)OC(=O)C(CO)C3=CC=CC=C3)C

InChI

InChI=1S/C22H31N2O5/c1-14(2)24(4)17-10-18(11-20(24)22(12-17,23-28)15(3)26)29-21(27)19(13-25)16-8-6-5-7-9-16/h5-9,14,17-20,25H,10-13H2,1-4H3/q+1