(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-hydroxy-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-[(5S,7R)-3-hydroxy-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H25NO7 MolecularWeight: 403.4257

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO7/c23-18(8-20-4-13-1-14(5-20)7-21(24,6-13)11-20)28-10-16-3-17(22(25)26)2-15-9-27-12-29-19(15)16/h2-3,13-14,24H,1,4-12H2/t13-,14+,20?,21?