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

Systemtic Name: [7-methoxy-3-methyl-8-[(1S)-3-methyl-1-oxidanyl-butyl]-6-oxidanylidene-benzo[b][1,4]benzodioxepin-1-yl] pentane-1-sulfonate Openeye Name: [8-[(1S)-1-hydroxy-3-methyl-butyl]-7-methoxy-3-methyl-6-oxo-benzo[b][1,4]benzodioxepin-1-yl] pentane-1-sulfonate CAS Name: 1-pentanesulfonic acid IUPAC Name: [8-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-1-yl] pentane-1-sulfonate Traditional Name: pentane-1-sulfonic acid [8-[(1S)-1-hydroxy-3-methyl-butyl]-6-keto-7-methoxy-3-methyl-benzo[b][1,4]benzodioxepin-1-yl] ester Formula: C25H32O8S MolecularWeight: 492.58178

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCS(=O)(=O)OC1=CC(=CC2=C1OC3=C(C(=C(C=C3)C(CC(C)C)O)OC)C(=O)O2)C

Isomeric SMILES

CCCCCS(=O)(=O)OC1=CC(=CC2=C1OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)O2)C

InChI

InChI=1S/C25H32O8S/c1-6-7-8-11-34(28,29)33-21-14-16(4)13-20-24(21)31-19-10-9-17(18(26)12-15(2)3)23(30-5)22(19)25(27)32-20/h9-10,13-15,18,26H,6-8,11-12H2,1-5H3/t18-/m0/s1