[(1S,2R)-2-(3,4-dimethoxyphenyl)-2-oxidanyl-cyclohexyl] 3-chloranylbenzoate

Systemtic Name: [(1S,2R)-2-(3,4-dimethoxyphenyl)-2-oxidanyl-cyclohexyl] 3-chloranylbenzoate Openeye Name: [(1S,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-cyclohexyl] 3-chlorobenzoate CAS Name: 3-chlorobenzoic acid [(1S,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxycyclohexyl] ester IUPAC Name: [(1S,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxycyclohexyl] 3-chlorobenzoate Traditional Name: 3-chlorobenzoic acid [(1S,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-cyclohexyl] ester Formula: C21H23ClO5 MolecularWeight: 390.85732

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2(CCCCC2OC(=O)C3=CC(=CC=C3)Cl)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)[C@@]2(CCCC[C@@H]2OC(=O)C3=CC(=CC=C3)Cl)O)OC

InChI

InChI=1S/C21H23ClO5/c1-25-17-10-9-15(13-18(17)26-2)21(24)11-4-3-8-19(21)27-20(23)14-6-5-7-16(22)12-14/h5-7,9-10,12-13,19,24H,3-4,8,11H2,1-2H3/t19-,21+/m0/s1