[(1R,5R)-5-(hydroxymethyl)-2,2-dimethoxy-5-oxidanyl-3-oxidanylidene-cyclohexyl] benzoate

Systemtic Name: [(1R,5R)-5-(hydroxymethyl)-2,2-dimethoxy-5-oxidanyl-3-oxidanylidene-cyclohexyl] benzoate Openeye Name: [(1R,5R)-5-hydroxy-5-(hydroxymethyl)-2,2-dimethoxy-3-oxo-cyclohexyl] benzoate CAS Name: benzoic acid [(1R,5R)-5-hydroxy-5-(hydroxymethyl)-2,2-dimethoxy-3-oxocyclohexyl] ester IUPAC Name: [(1R,5R)-5-hydroxy-5-(hydroxymethyl)-2,2-dimethoxy-3-oxocyclohexyl] benzoate Traditional Name: benzoic acid [(1R,5R)-5-hydroxy-3-keto-2,2-dimethoxy-5-methylol-cyclohexyl] ester Formula: C16H20O7 MolecularWeight: 324.3258

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Descriptors Computed from Structure

Canonical SMILES:

COC1(C(CC(CC1=O)(CO)O)OC(=O)C2=CC=CC=C2)OC

Isomeric SMILES

COC1([C@@H](C[C@@](CC1=O)(CO)O)OC(=O)C2=CC=CC=C2)OC

InChI

InChI=1S/C16H20O7/c1-21-16(22-2)12(18)8-15(20,10-17)9-13(16)23-14(19)11-6-4-3-5-7-11/h3-7,13,17,20H,8-10H2,1-2H3/t13-,15+/m1/s1