Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Physodic / physodalic acid 84-24-2 65751
Structure Other Information
Canonical SMILES CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3CC(=O)CCCCC)O
Iso 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)
InChI Key KVTYWHGIZSCFLG-UHFFFAOYSA-N
Formula C26H30O8
Mol Weight 470.512
XlogP3 6.3
Charge 0

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Synonyms Information
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-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Openeye Name 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
Systematic Name 3,9-bis(oxidanyl)-6-oxidanylidene-7-(2-oxidanylideneheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Tratitional Name 3,9-bis(oxidanyl)-6-oxidanylidene-7-(2-oxidanylideneheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid