(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-oxidanyl-3,5-di(propan-2-yl)benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-oxidanyl-3,5-di(propan-2-yl)benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3,5-diisopropyl-benzoate CAS Name: 2-hydroxy-3,5-di(propan-2-yl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3,5-di(propan-2-yl)benzoate Traditional Name: 2-hydroxy-3,5-diisopropyl-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H25NO7 MolecularWeight: 415.4364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=C(C(=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)O)C(C)C

Isomeric SMILES

CC(C)C1=CC(=C(C(=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)O)C(C)C

InChI

InChI=1S/C22H25NO7/c1-12(2)14-7-18(13(3)4)20(24)19(8-14)22(25)29-10-16-6-17(23(26)27)5-15-9-28-11-30-21(15)16/h5-8,12-13,24H,9-11H2,1-4H3