[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-8-yl]methyl-dimethyl-azanium

Systemtic Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-8-yl]methyl-dimethyl-azanium Openeye Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxy-2-methyl-7-oxo-5,6,8,8a-tetrahydrochromen-8-yl]methyl-dimethyl-ammonium CAS Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxy-2-methyl-7-oxo-5,6,8,8a-tetrahydro-1-benzopyran-8-yl]methyl-dimethylammonium IUPAC Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxy-2-methyl-7-oxo-5,6,8,8a-tetrahydrochromen-8-yl]methyl-dimethylazanium Traditional Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxy-7-keto-2-methyl-5,6,8,8a-tetrahydrochromen-8-yl]methyl-dimethyl-ammonium Formula: C22H28NO5+ MolecularWeight: 386.46142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+](C)C)O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1=C(C(=C2CCC(=O)C(C2O1)C[NH+](C)C)O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C22H27NO5/c1-13-20(14-5-8-18-19(11-14)27-10-4-9-26-18)21(25)15-6-7-17(24)16(12-23(2)3)22(15)28-13/h5,8,11,16,22,25H,4,6-7,9-10,12H2,1-3H3/p+1