[7-methoxy-3-methyl-8-[(1S)-3-methyl-1-oxidanyl-butyl]-6-oxidanylidene-benzo[b][1,4]benzodioxepin-1-yl] propane-2-sulfonate

Systemtic Name: [7-methoxy-3-methyl-8-[(1S)-3-methyl-1-oxidanyl-butyl]-6-oxidanylidene-benzo[b][1,4]benzodioxepin-1-yl] propane-2-sulfonate Openeye Name: [8-[(1S)-1-hydroxy-3-methyl-butyl]-7-methoxy-3-methyl-6-oxo-benzo[b][1,4]benzodioxepin-1-yl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [8-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-1-yl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [8-[(1S)-1-hydroxy-3-methyl-butyl]-6-keto-7-methoxy-3-methyl-benzo[b][1,4]benzodioxepin-1-yl] ester Formula: C23H28O8S MolecularWeight: 464.52862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C(=C1)OS(=O)(=O)C(C)C)OC3=C(C(=C(C=C3)C(CC(C)C)O)OC)C(=O)O2

Isomeric SMILES

CC1=CC2=C(C(=C1)OS(=O)(=O)C(C)C)OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)O2

InChI

InChI=1S/C23H28O8S/c1-12(2)9-16(24)15-7-8-17-20(21(15)28-6)23(25)30-18-10-14(5)11-19(22(18)29-17)31-32(26,27)13(3)4/h7-8,10-13,16,24H,9H2,1-6H3/t16-/m0/s1