4-[[3-(4-fluorophenyl)-2-methyl-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-8-yl]methylazaniumyl]butanoate

Systemtic Name: 4-[[3-(4-fluorophenyl)-2-methyl-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-8-yl]methylazaniumyl]butanoate Openeye Name: 4-[[3-(4-fluorophenyl)-4-hydroxy-2-methyl-7-oxo-5,6,8,8a-tetrahydrochromen-8-yl]methylammonio]butanoate CAS Name: 4-[[3-(4-fluorophenyl)-4-hydroxy-2-methyl-7-oxo-5,6,8,8a-tetrahydro-1-benzopyran-8-yl]methylammonio]butanoate IUPAC Name: 4-[[3-(4-fluorophenyl)-4-hydroxy-2-methyl-7-oxo-5,6,8,8a-tetrahydrochromen-8-yl]methylazaniumyl]butanoate Traditional Name: 4-[[3-(4-fluorophenyl)-4-hydroxy-7-keto-2-methyl-5,6,8,8a-tetrahydrochromen-8-yl]methylammonio]butyrate Formula: C21H24FNO5 MolecularWeight: 389.417363

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH2+]CCCC(=O)[O-])O)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH2+]CCCC(=O)[O-])O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H24FNO5/c1-12-19(13-4-6-14(22)7-5-13)20(27)15-8-9-17(24)16(21(15)28-12)11-23-10-2-3-18(25)26/h4-7,16,21,23,27H,2-3,8-11H2,1H3,(H,25,26)