(3S,9S,9aS)-4'-methyl-5'-oxidanylidene-spiro[2,3,4,5,6,7,8,9a-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-9,2'-furan]-3-carboxylic acid bromide

Systemtic Name: (3S,9S,9aS)-4'-methyl-5'-oxidanylidene-spiro[2,3,4,5,6,7,8,9a-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-9,2'-furan]-3-carboxylic acid bromide Openeye Name: (3S,9S,9aS)-4'-methyl-5'-oxo-spiro[2,3,4,5,6,7,8,9a-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-9,2'-furan]-3-carboxylic acid bromide CAS Name: (3S,9S,9aS)-4'-methyl-5'-oxo-3-spiro[2,3,4,5,6,7,8,9a-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-9,2'-furan]carboxylic acid bromide IUPAC Name: (3S,9S,9aS)-4'-methyl-5'-oxospiro[2,3,4,5,6,7,8,9a-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-9,2'-furan]-3-carboxylic acid bromide Traditional Name: (3S,9S,9aS)-5'-keto-4'-methyl-spiro[2,3,4,5,6,7,8,9a-octahydro-1H-pyrrol[1,2-a]azepin-4-ium-9,2'-furan]-3-carboxylic acid bromide Formula: C14H20BrNO4 MolecularWeight: 346.2169

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2(CCCC[NH+]3C2CCC3C(=O)O)OC1=O.[Br-]

Isomeric SMILES

CC1=C[C@]2(CCCC[NH+]3[C@H]2CC[C@H]3C(=O)O)OC1=O.[Br-]

InChI

InChI=1S/C14H19NO4.BrH/c1-9-8-14(19-13(9)18)6-2-3-7-15-10(12(16)17)4-5-11(14)15;/h8,10-11H,2-7H2,1H3,(H,16,17);1H/t10-,11-,14-;/m0./s1