(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-bromanyl-1-adamantyl)ethanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-bromanyl-1-adamantyl)ethanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-bromo-1-adamantyl)acetate CAS Name: 2-(3-bromo-1-adamantyl)acetic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-bromo-1-adamantyl)acetate Traditional Name: 2-(3-bromo-1-adamantyl)acetic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H24BrNO6 MolecularWeight: 466.32236

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24BrNO6/c22-21-6-13-1-14(7-21)5-20(4-13,11-21)8-18(24)28-10-16-3-17(23(25)26)2-15-9-27-12-29-19(15)16/h2-3,13-14H,1,4-12H2