(2S)-2-[(8-methyl-2-oxidanyl-4-oxidanylidene-chromen-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-one

Systemtic Name: (2S)-2-[(8-methyl-2-oxidanyl-4-oxidanylidene-chromen-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-one Openeye Name: (2S)-2-[(2-hydroxy-8-methyl-4-oxo-chromen-3-yl)methyl]quinuclidin-1-ium-3-one CAS Name: (2S)-2-[(2-hydroxy-8-methyl-4-oxo-1-benzopyran-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-one IUPAC Name: (2S)-2-[(2-hydroxy-8-methyl-4-oxochromen-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-one Traditional Name: (2S)-2-[(2-hydroxy-4-keto-8-methyl-chromen-3-yl)methyl]quinuclidin-1-ium-3-one Formula: C18H20NO4+ MolecularWeight: 314.3557

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1OC(=C(C2=O)CC3C(=O)C4CC[NH+]3CC4)O

Isomeric SMILES

CC1=CC=CC2=C1OC(=C(C2=O)C[C@H]3C(=O)C4CC[NH+]3CC4)O

InChI

InChI=1S/C18H19NO4/c1-10-3-2-4-12-16(21)13(18(22)23-17(10)12)9-14-15(20)11-5-7-19(14)8-6-11/h2-4,11,14,22H,5-9H2,1H3/p+1/t14-/m0/s1