(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H23NO7 MolecularWeight: 389.39912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)C(=O)OCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

InChI

InChI=1S/C20H23NO7/c22-18(19-4-12-1-13(5-19)7-20(23,6-12)10-19)27-9-15-3-16(21(24)25)2-14-8-26-11-28-17(14)15/h2-3,12-13,23H,1,4-11H2/t12-,13+,19?,20?