9-Formyl-3-hydroxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Basic information
- CAS
522-53-2- Standard SMILES
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(C=O)cc1C(=O)CCCC)O2- InChIKey
AMUYSZAQWSNVLN-UHFFFAOYSA-N- Molecular formula
- C25H26O8
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 454.16276778
Names & identifiers
- Preferred name
- 9-Formyl-3-hydroxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
- IUPAC
- 9-formyl-3-hydroxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
- English name
- Lobaric acid
- Molecular formula
- C25H28O8
- Molecular weight
- 456.49
Names & synonyms
9-formyl-3-hydroxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acidlobutoicUSNETIC ACIDLobaric acidLobaric acid(aS)8-Hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-
Database identifiers
- CAS
522-53-2- PubChem CID
- 468952
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 721
Physicochemical properties
- Melting point
- 196 · 196~197℃
- Boiling point
- 667.9 · 667.9±55.0 °C(Predicted)
- Density
- 1.265 · 1.265±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- DMF: Soluble; DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
- form
- A solid
- pka
- 2.6 · 2.60±0.20(Predicted)
- LogP
- 7.07 · 7.070 (est)
Chemistry & industry
Applications
Usesantibacterial
Additional notes
DefinitionChEBI: 3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid is a carbonyl compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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