methyl 4-[[2-methyl-4-oxidanyl-7-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-3-yl]oxy]benzoate

Systemtic Name: methyl 4-[[2-methyl-4-oxidanyl-7-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-3-yl]oxy]benzoate Openeye Name: methyl 4-[[4-hydroxy-2-methyl-7-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-3-yl]oxy]benzoate CAS Name: 4-[[4-hydroxy-2-methyl-7-oxo-8-(1-pyrrolidin-1-iumylmethyl)-5,6,8,8a-tetrahydro-1-benzopyran-3-yl]oxy]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-hydroxy-2-methyl-7-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-3-yl]oxy]benzoate Traditional Name: 4-[[4-hydroxy-7-keto-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)-5,6,8,8a-tetrahydrochromen-3-yl]oxy]benzoic acid methyl ester Formula: C23H28NO6+ MolecularWeight: 414.47152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+]3CCCC3)O)OC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+]3CCCC3)O)OC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C23H27NO6/c1-14-21(30-16-7-5-15(6-8-16)23(27)28-2)20(26)17-9-10-19(25)18(22(17)29-14)13-24-11-3-4-12-24/h5-8,18,22,26H,3-4,9-13H2,1-2H3/p+1