[(3S,3aS,5aR,6R,9bS)-3,5a,9-trimethyl-2-oxidanylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 4-methylbenzenesulfonate

Systemtic Name: [(3S,3aS,5aR,6R,9bS)-3,5a,9-trimethyl-2-oxidanylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 4-methylbenzenesulfonate Openeye Name: [(3S,3aS,5aR,6R,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g]benzofuran-6-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,3aS,5aR,6R,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g]benzofuran-6-yl] ester IUPAC Name: [(3S,3aS,5aR,6R,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,3aS,5aR,6R,9bS)-2-keto-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g]benzofuran-6-yl] ester Formula: C22H28O5S MolecularWeight: 404.51972

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2CCC3(C(CCC(=C3C2OC1=O)C)OS(=O)(=O)C4=CC=C(C=C4)C)C

Isomeric SMILES

C[C@H]1[C@@H]2CC[C@]3([C@@H](CCC(=C3[C@H]2OC1=O)C)OS(=O)(=O)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C22H28O5S/c1-13-5-8-16(9-6-13)28(24,25)27-18-10-7-14(2)19-20-17(11-12-22(18,19)4)15(3)21(23)26-20/h5-6,8-9,15,17-18,20H,7,10-12H2,1-4H3/t15-,17-,18+,20-,22-/m0/s1