O1-[3,5-bis(oxidanyl)-1-adamantyl] O5-(2-cyanoethyl) 2-ethyl-4-methyl-pentanedioate

Systemtic Name: O1-[3,5-bis(oxidanyl)-1-adamantyl] O5-(2-cyanoethyl) 2-ethyl-4-methyl-pentanedioate Openeye Name: O1-(2-cyanoethyl) O5-(3,5-dihydroxy-1-adamantyl) 4-ethyl-2-methyl-pentanedioate CAS Name: 4-ethyl-2-methylpentanedioic acid O1-(2-cyanoethyl) ester O5-(3,5-dihydroxy-1-adamantyl) ester IUPAC Name: 1-O-(2-cyanoethyl) 5-O-(3,5-dihydroxy-1-adamantyl) 4-ethyl-2-methylpentanedioate Traditional Name: 4-ethyl-2-methyl-glutaric acid O1-(2-cyanoethyl) ester O5-(3,5-dihydroxy-1-adamantyl) ester Formula: C21H31NO6 MolecularWeight: 393.47394

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(C)C(=O)OCCC#N)C(=O)OC12CC3CC(C1)(CC(C3)(C2)O)O

Isomeric SMILES

CCC(CC(C)C(=O)OCCC#N)C(=O)OC12CC3CC(C1)(CC(C3)(C2)O)O

InChI

InChI=1S/C21H31NO6/c1-3-16(7-14(2)17(23)27-6-4-5-22)18(24)28-21-10-15-8-19(25,12-21)11-20(26,9-15)13-21/h14-16,25-26H,3-4,6-13H2,1-2H3