Basic information
- CAS
20489-24-1- Standard SMILES
CC1=C2C[C@@]3(C)C(=CCC[C@@H]3C)C=C2OC1=O- InChIKey
ZRQPXMOBGPJKMQ-BJOHPYRUSA-N- Molecular formula
- C15H18O2
- Average molar mass
- 230.3 g/mol
- Monoisotopic mass
- 230.13067981
Overview
Ligularenolide has been reported in Ligularia and Packera aurea with data available.
Names & identifiers
- Preferred name
- (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
- IUPAC
- (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
- English name
- (4aR)-3,4aβ,5β-Trimethyl-4a,5,6,7-tetrahydronaphtho[2,3-b]furan-2(4H)-one
- Molecular formula
- C15H18O2
- Molecular weight
- 230.3
Names & synonyms
Ligularenolide(R)-Ligularenolide(4aR)-4a,5,6,7-Tetrahydro-3,4a,5β-trimethylnaphtho[2,3-b]furan-2(4H)-one(4aR)-3,4aβ,5β-Trimethyl-4a,5,6,7-tetrahydronaphtho[2,3-b]furan-2(4H)-oneNaphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7-tetrahydro-3,4a,5-trimethyl-, (4aR,5S)-
Database identifiers
- CAS
20489-24-1- PubChem CID
- 10059741
- Nikkaji
- J15.888G
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- 493
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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