[(6Z)-2-(4,8-dimethyl-5-oxidanylidene-non-7-enyl)-2-methyl-6-(2-sulfooxyethylidene)oxepan-3-yl] ethanoate

Systemtic Name: [(6Z)-2-(4,8-dimethyl-5-oxidanylidene-non-7-enyl)-2-methyl-6-(2-sulfooxyethylidene)oxepan-3-yl] ethanoate Openeye Name: [(6Z)-2-(4,8-dimethyl-5-oxo-non-7-enyl)-2-methyl-6-(2-sulfooxyethylidene)oxepan-3-yl] acetate CAS Name: acetic acid [(6Z)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-sulfooxyethylidene)-3-oxepanyl] ester IUPAC Name: [(6Z)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-sulfooxyethylidene)oxepan-3-yl] acetate Traditional Name: acetic acid [(6Z)-2-(5-keto-4,8-dimethyl-non-7-enyl)-2-methyl-6-(2-sulfoxyethylidene)oxepan-3-yl] ester Formula: C22H36O8S MolecularWeight: 460.58144

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCC1(C(CCC(=CCOS(=O)(=O)O)CO1)OC(=O)C)C)C(=O)CC=C(C)C

Isomeric SMILES

CC(CCCC1(C(CC/C(=C/COS(=O)(=O)O)/CO1)OC(=O)C)C)C(=O)CC=C(C)C

InChI

InChI=1S/C22H36O8S/c1-16(2)8-10-20(24)17(3)7-6-13-22(5)21(30-18(4)23)11-9-19(15-28-22)12-14-29-31(25,26)27/h8,12,17,21H,6-7,9-11,13-15H2,1-5H3,(H,25,26,27)/b19-12-