3,9-bis(oxidanyl)-6-oxidanylidene-7-(2-oxidanylideneheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid

Systemtic Name: 3,9-bis(oxidanyl)-6-oxidanylidene-7-(2-oxidanylideneheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid Openeye Name: 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid CAS Name: 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid IUPAC Name: 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid Traditional Name: 1-amyl-3,9-dihydroxy-6-keto-7-(2-ketoheptyl)benzo[b][1,4]benzodioxepin-2-carboxylic acid Formula: C26H30O8 MolecularWeight: 470.5116

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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=C3CC(=O)CCCCC)O

Isomeric SMILES

CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3CC(=O)CCCCC)O

InChI

InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)