Basic information
- CAS
522-53-2- Standard SMILES
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2- InChIKey
JHEWMLHQNRHTQX-UHFFFAOYSA-N- Molecular formula
- C25H28O8
- Average molar mass
- 456.5 g/mol
- Monoisotopic mass
- 456.17841785
Overview
3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid is a carbonyl compound.
Names & identifiers
- Preferred name
- Lobaric Acid
- IUPAC
- 3-hydroxy-9-methoxy-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
Lobaric acid522-53-23-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acidDTXSID302002383-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo(b)(1,4)benzodioxepine-2-carboxylic acidRefChem:153858DTXCID301227298-Hydroxy-3-methoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acidCHEMBL551842Usnetic acidLobraric acidStereocaulic acid
Show more names
lobutoic8-Hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
Lobaric acid(aS)11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-Spectrum_000626Spectrum2_000310Spectrum3_001177Spectrum4_001443Spectrum5_000025
Database identifiers
- CAS
522-53-2
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 694
Experimental & physicochemical properties
Collision Cross Section209.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
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
Suppliers15 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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上海同田生物技术有限公司021-51320588 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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