5-acetyl-4,5a-dihydroxy-4-methyl-5,8-dihydro-3aH-furo[3,4-e][1]benzofuran-1,3,7-trione
Basic information
- CAS
13280-64-3- Standard SMILES
CC(=O)C1C2(O)OC(=O)CC2=C2C(=O)OC(=O)C2C1(C)O- InChIKey
MXHXGNZUVJIBGO-UHFFFAOYSA-N- Molecular formula
- C13H12O8
- Average molar mass
- 296.23 g/mol
- Monoisotopic mass
- 296.05321734
Names & identifiers
- Preferred name
- 5-acetyl-4,5a-dihydroxy-4-methyl-5,8-dihydro-3aH-furo[3,4-e][1]benzofuran-1,3,7-trione
- IUPAC
- 5-acetyl-4,5a-dihydroxy-4-methyl-5,8-dihydro-3aH-furo[3,4-e][1]benzofuran-1,3,7-trione
- English name
- 2-Cyclohexene-1,2-dicarboxylic anhydride, 5-acetyl-3- (carboxymethyl)- 4,4,6-trihydroxy-6-methyl-, .gamma.-lactone
- Molecular formula
- C13H12O8
- Molecular weight
- 296.23
Names & synonyms
13280-64-3NSC464675-acetyl-4,5a-dihydroxy-4-methyl-5,8-dihydro-3aH-furo[3,4-e][1]benzofuran-1,3,7-trione5-acetyl-4,5a-dihydroxy-4-methyl-3a,5,5a,8-tetrahydrobenzo[1,2-b:3,4-c']difuran-1,3,7(4h)-trioneDTXSID30927832NSC-464672-Cyclohexene-1,2-dicarboxylic anhydride, 5-acetyl-3- (carboxymethyl)- 4,4,6-trihydroxy-6-methyl-, .2-Cyclohexene-1, 5-acetyl-3-(carboxymethyl)-4,4,6-trihydroxy-6-methyl-, .gamma.-lactone2-Cyclohexene-1, 5-acetyl-3-carboxymethyl-4,4,6-trihydroxy-6-methyl-,.gamma.-lactone2-Cyclohexene-1,2-dicarboxylic anhydride, 5-acetyl-3- (carboxymethyl)- 4,4,6-trihydroxy-6-methyl-, .gamma.-lactoneBenzo[1,2-b:3,4-c']difuran-1,3,7(4H)-trione, 5-acetyl-3a,5,5a,8-tetrahydro-4,5a-dihydroxy-4-methyl-
Database identifiers
- CAS
13280-64-3- PubChem CID
- 240334
- DTXSID
DTXSID30927832
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 647
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