dimethyl 5-[[(5S,7R)-3-oxidanyl-1-adamantyl]carbonylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[(5S,7R)-3-oxidanyl-1-adamantyl]carbonylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[(5S,7R)-3-hydroxyadamantane-1-carbonyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[(5S,7R)-3-hydroxy-1-adamantyl]-oxomethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[(5S,7R)-3-hydroxyadamantane-1-carbonyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[(5S,7R)-3-hydroxyadamantane-1-carbonyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H25NO6 MolecularWeight: 387.4263

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)O)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C(=O)OC

InChI

InChI=1S/C21H25NO6/c1-27-17(23)14-4-15(18(24)28-2)6-16(5-14)22-19(25)20-7-12-3-13(8-20)10-21(26,9-12)11-20/h4-6,12-13,26H,3,7-11H2,1-2H3,(H,22,25)/t12-,13+,20?,21?