(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate CAS Name: 3-phenyl-1-adamantanecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate Traditional Name: 3-phenyladamantane-1-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C26H27NO6 MolecularWeight: 449.49568

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)C(=O)OCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5)C6=CC=CC=C6

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)C(=O)OCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5)C6=CC=CC=C6

InChI

InChI=1S/C26H27NO6/c28-24(32-14-20-8-22(27(29)30)7-19-13-31-16-33-23(19)20)26-11-17-6-18(12-26)10-25(9-17,15-26)21-4-2-1-3-5-21/h1-5,7-8,17-18H,6,9-16H2