Aquilegiolide
Basic information
- CAS
94481-79-5- Standard SMILES
O=C1C=C2C=C[C@@H](O)C[C@@H]2O1- InChIKey
RAXNUTINVDSFEU-RQJHMYQMSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734411
Overview
from Ouratea reticulata structure in first source
Names & identifiers
- Preferred name
- Aquilegiolide
- IUPAC
- (6S,7aS)-6-hydroxy-7,7a-dihydro-6H-1-benzofuran-2-one
- English name
- Aquilegiolide
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
Aquilegiolide94481-79-5(6S,7aS)-6-hydroxy-7,7a-dihydro-6H-1-benzofuran-2-oneRefChem:113615(6s,7as)-6-hydroxy-7,7a-dihydro-1-benzofuran-2(6h)-one(-)-Aquilegiolideorb1680462DTXSID90915492TN6280AKOS0407633296-Hydroxy-7,7a-dihydro-1-benzofuran-2(6H)-one(6S,7aS)-6-hydroxy-7,7a-dihydro-6H-benzofuran-2-one
Show more names
2(6H)-Benzofuranone, 7,7a-dihydro-6-hydroxy-, (6S,7aS)-
Database identifiers
- CAS
94481-79-5- PubChem CID
- 185347
- DTXSID
DTXSID90915492- Nikkaji
- J2.365.131I
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 77 · 77-79 °C(Solv: benzene (71-43-2))
- Boiling point
- 447 · 447.0±45.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 13.31 · 13.31±0.20(Predicted)
Chemistry & industry
Applications
UsesAquilegiolide is a natural product that can be isolated from Dicentra spectabilis[1].
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Related reactions
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Compound notes
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