Bohlmann K2631
Basic information
- CAS
1407-14-3- Standard SMILES
C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12- InChIKey
PXOYOCNNSUAQNS-UHFFFAOYSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Overview
(+)-Alantolactone is a sesquiterpene lactone.
Names & identifiers
- Preferred name
- Bohlmann K2631
- IUPAC
- 5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Names & synonyms
BOHLMANN K2631RefChem:10800765,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo(f)(1)benzofuran-2-one80367-94-8EINECS 215-803-31407-14-3NSC302289(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzoxol-2-oneSR-01000314259AlantolacetoneHelenine?Alantic anhydride
Show more names
Helenine [M+H]+BAS 00674051CHEMBL8831SCHEMBL15944429DTXSID20871754CHEBI:177830PXOYOCNNSUAQNS-UHFFFAOYSA-NAKOS000635321
Database identifiers
- CAS
1407-14-3、546-43-0、80367-94-8- PubChem CID
- 327378
- DTXSID
DTXSID20871754- ChEMBL
CHEMBL8831- ChEBI
CHEBI:177830- EC Number
- 215-803-3
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 421
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP3.38
Boiling Point275.00 °C. @ 760.00 mm Hg
Melting Point78 - 80 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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