4a,8-Dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
Basic information
- CAS
5945-42-6- Standard SMILES
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)CC12- InChIKey
OSSDUQKWVVZIGP-UHFFFAOYSA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559443
Overview
aromaticin has been reported in Helenium amarum with data available.
Names & identifiers
- Preferred name
- 4a,8-Dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
- IUPAC
- 5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
- English name
- Aromaticin
- Molecular formula
- C15H18O3
- Molecular weight
- 246.3
Names & synonyms
4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dioneAromaticin(3aR)-2,3,3a,4,4a,5,7aα,8,9,9aβ-Decahydro-4aβ,8α-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione(3as,5r,5ar,8as,9ar)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dioneAzuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR,4aS,7aR,8R,9aS)-
Database identifiers
- CAS
5945-42-6- PubChem CID
- 98457
- DTXSID
DTXSID90874676
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 476
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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