3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
Basic information
- CAS
5181-80-6- Standard SMILES
CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12- InChIKey
BJPSSVHNEGMBDQ-UHFFFAOYSA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559443
Overview
Achillin has been reported in Artemisia lancea, Artemisia rutifolia, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
- IUPAC
- 3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
- English name
- Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-
- Molecular formula
- C15H18O3
- Molecular weight
- 246.30162
Names & synonyms
3,6,9-Trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dioneDTXSID709749663,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-DioneRefChem:1066063DTXCID40217756NSC156236MLS003106431NSC 1562365,9,13-trimethyl-3-oxatricyclo[8.3.0.0<2,6>]trideca-9,12-diene-4,11-dioneOligvonSR-01000325210Oprea1_179349
Show more names
Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-
Oprea1_817169CHEMBL1322934SCHEMBL14029298BJPSSVHNEGMBDQ-UHFFFAOYSA-NHMS3339H22(3R,3aS,9aS,9bS)-3,6,9-Trimethyl-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dioneAKOS000635290NSC-156236
Database identifiers
- CAS
5181-80-6、5956-04-7- PubChem CID
- 291264
- DTXSID
DTXSID70974966- ChEMBL
CHEMBL1322934
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 498
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Compound notes
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