[2-(4-methyl-2-oxidanyl-phenyl)-2,3-bis(oxidanyl)propyl] ethanoate; nitrobenzene; ethanoate

Systemtic Name: [2-(4-methyl-2-oxidanyl-phenyl)-2,3-bis(oxidanyl)propyl] ethanoate; nitrobenzene; ethanoate Openeye Name: [2,3-dihydroxy-2-(2-hydroxy-4-methyl-phenyl)propyl] acetate; nitrobenzene; acetate CAS Name: acetic acid [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] ester; nitrobenzene; acetate IUPAC Name: [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] acetate; nitrobenzene; acetate Traditional Name: acetic acid [2,3-dihydroxy-2-(2-hydroxy-4-methyl-phenyl)propyl] ester; nitrobenzene; acetate Formula: C20H24NO9- MolecularWeight: 422.40586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(CO)(COC(=O)C)O)O.CC(=O)[O-].C1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C(CO)(COC(=O)C)O)O.CC(=O)[O-].C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H16O5.C6H5NO2.C2H4O2/c1-8-3-4-10(11(15)5-8)12(16,6-13)7-17-9(2)14;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h3-5,13,15-16H,6-7H2,1-2H3;1-5H;1H3,(H,3,4)/p-1