Lumisantonin
Basic information
- CAS
467-41-4- Standard SMILES
CC1C(=O)OC2C1CCC1(C)C3(C)C(=O)C=CC213- InChIKey
DAGAGXCQQYCLAE-UHFFFAOYSA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559443
Overview
Lumisantonin has been reported in Artemisia sericea, Artemisia ifranensis, and Artemisia tenuisecta with data available.
Names & identifiers
- Preferred name
- Lumisantonin
- IUPAC
- 5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
- English name
- lumisantonin
- Molecular formula
- C15H18O3
- Molecular weight
- 246.31
Names & synonyms
Lumisantonin467-41-45,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione5,9,10-trimethyl-3-oxatetracyclo(7.4.0.01,10.02,6)tridec-12-ene-4,11-dioneRefChem:154298MLS002919811NSC125345NSC 1253453,5a,5b-trimethyl-3a,5a,5b,8b-tetrahydro-4h-cyclopenta[2',3']cyclopropa[1',2':5,6]benzo[1,2-b]furan-2,6(3h,5h)-dioneDTXSID70963638DAGAGXCQQYCLAE-UHFFFAOYSA-NNSC-125345
Show more names
(3aR,8bR)-3a,3b,4,5,5aα,8aβ-Hexahydro-3aβ,3bα,6α-trimethyl-3H-cyclopenta[2,3]cyclopropa[1,2-g]benzofuran-3,7(6H)-dione3H-Cyclopenta[2,3]cyclopropa[1,2-g]benzofuran-3,7(6H)-dione, 3a,3b,4,5,5a,8a-hexahydro-3a,3b,6-trimethyl-, (3aR,3bS,5aS,6S,8aS,8bR)-
SMR0017974113H-Cyclopenta(2,3)cyclopropa(1,2-g)benzofuran-3,7(6H)-dione, 3a,3b,4,5,5a,8a-hexahydro-3a,3b,6-trimethyl-, (3aR-(3aalpha,3bbeta,5abeta,6beta,8aalpha,8bR*))-
Database identifiers
- CAS
467-41-4- PubChem CID
- 98416
- DTXSID
DTXSID70963638- ChEMBL
CHEMBL561281
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 522
Physicochemical properties
- Melting point
- 153 · 153-155 °C
- Boiling point
- 409.4 · 409.4±34.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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