[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C21H25NO6 MolecularWeight: 387.4263

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)CC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)[N+](=O)[O-]

InChI

InChI=1S/C21H25NO6/c1-13-2-3-16(5-17(13)22(26)27)18(23)11-28-19(24)10-20-6-14-4-15(7-20)9-21(25,8-14)12-20/h2-3,5,14-15,25H,4,6-12H2,1H3/t14-,15+,20?,21?