8-Deoxylactucin
Basic information
- CAS
65725-10-2- Standard SMILES
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)CC[C@@H]12- InChIKey
NIYXMGSLECQTQT-BPNCWPANSA-N- Molecular formula
- C15H16O4
- Average molar mass
- 260.28 g/mol
- Monoisotopic mass
- 260.10485899
Overview
8-Deoxylactucin is a sesquiterpene lactone.
Names & identifiers
- Preferred name
- 8-Deoxylactucin
- IUPAC
- (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
- English name
- 8－Deoxylactucin
- Molecular formula
- C15H16O4
- Molecular weight
- 260.28514
Names & synonyms
8-Deoxylactucin65725-10-2(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-2,7-dioneRefChem:1074693(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dioneDEOXYLACTUCINCHEMBL365239C09392Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9-(hydroxymethyl)-6-methyl-3-methylene-, (3aS,9aS,9bS)-8-Deoxy-lactucin
Show more names
8－Deoxylactucin
AC1L9CF5CHEBI:2313orb1992179SCHEMBL14215979DTXSID80215933AKOS040734573NS00094807T124456
Database identifiers
- CAS
65725-10-2- PubChem CID
- 442196
- DTXSID
DTXSID80215933- ChEMBL
CHEMBL365239- ChEBI
CHEBI:2313- Nikkaji
- J625.196J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 552
Chemistry & industry
Additional notes
DefinitionChEBI: 8-Deoxylactucin is a sesquiterpene lactone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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