[(1R,2R,5S)-5-butanoyloxy-2-(3-methoxyphenyl)-2-oxidanyl-cyclohexyl]methyl-dimethyl-azanium chloride

Systemtic Name: [(1R,2R,5S)-5-butanoyloxy-2-(3-methoxyphenyl)-2-oxidanyl-cyclohexyl]methyl-dimethyl-azanium chloride Openeye Name: [(1R,2R,5S)-5-butanoyloxy-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethyl-ammonium chloride CAS Name: [(1R,2R,5S)-2-hydroxy-2-(3-methoxyphenyl)-5-(1-oxobutoxy)cyclohexyl]methyl-dimethylammonium chloride IUPAC Name: [(1R,2R,5S)-5-butanoyloxy-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium chloride Traditional Name: [(1R,2R,5S)-5-butyryloxy-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethyl-ammonium chloride Formula: C20H32ClNO4 MolecularWeight: 385.92538

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1CCC(C(C1)C[NH+](C)C)(C2=CC(=CC=C2)OC)O.[Cl-]

Isomeric SMILES

CCCC(=O)O[C@H]1CC[C@@]([C@H](C1)C[NH+](C)C)(C2=CC(=CC=C2)OC)O.[Cl-]

InChI

InChI=1S/C20H31NO4.ClH/c1-5-7-19(22)25-18-10-11-20(23,16(13-18)14-21(2)3)15-8-6-9-17(12-15)24-4;/h6,8-9,12,16,18,23H,5,7,10-11,13-14H2,1-4H3;1H/t16-,18+,20+;/m1./s1