(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C21H24Cl2O4 MolecularWeight: 411.31886

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)C34CC5CC(C3)CC(C5)(C4)Cl)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)Cl)Cl)OC1

InChI

InChI=1S/C21H24Cl2O4/c22-16-5-13(6-17-18(16)26-3-1-2-25-17)11-27-19(24)20-7-14-4-15(8-20)10-21(23,9-14)12-20/h5-6,14-15H,1-4,7-12H2/t14-,15+,20?,21?