9-methoxy-3-oxidanyl-6-oxidanylidene-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid

Systemtic Name: 9-methoxy-3-oxidanyl-6-oxidanylidene-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid Openeye Name: 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid CAS Name: 3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid IUPAC Name: 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid Traditional Name: 1-amyl-3-hydroxy-6-keto-9-methoxy-7-valeryl-benzo[b][1,4]benzodioxepin-2-carboxylic acid Formula: C25H28O8 MolecularWeight: 456.48502

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3C(=O)CCCC)OC

Isomeric SMILES

CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3C(=O)CCCC)OC

InChI

InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)