Fumarprotocetraric Acid
4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Also Known As: Fumarprotocetraric acid|Fumaroprotocetraric Acid|Fumarylprotocetraric acid|Spectrum5_000885|FUMARPROTOCETRARICACID|BSPBio_002497|SPECTRUM200054|ERK5-4N12|EINECS 207-698-8|HY-N15031|NCGC00095467-01|NCGC00095467-02|4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid|SR-05000002702-1|4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihyd|4-(3-carboxyprop-2-enoyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid|4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
| Molecular Formula | C22H16O12 |
|---|---|
| Molecular Weight | 472.06418 g/mol |
| LogP | 2.23424 |
| Topological Polar Surface Area | 193.96 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 472.06418 |
| Monoisotopic Mass | 472.06418 |
| Heavy Atoms | 34 |
| Complexity | 1302.184 |
Chemical Identifiers
| CAS Number | 489-50-9 |
|---|---|
| SMILES | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O |
Product Overview
Fumarprotocetraric Acid (CAS 489-50-9), with molecular formula C22H16O12 and molecular weight 472.06418 g/mol. IUPAC: 4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.
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