Isotelekin
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Basic information
- CAS
17322-82-6- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)C(=C)[C@@H]3C[C@H]12- InChIKey
XIUXHZFELXEHSK-WPLOAARJSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
Isotelekin has been reported in Hymenoxys integrifolia, Artemisia gmelinii, and other organisms with data available.
Names & identifiers
- Preferred name
- Isotelekin
- IUPAC
- (3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
- English name
- (3aR,4aα,9aα)-Dodecahydro-6α-hydroxy-8aβ-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2-one
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32
Names & synonyms
Isotelekin(3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-oneRefChem:15002217322-82-6(3aR,4aalpha,9aalpha)-Dodecahydro-6alpha-hydroxy-8abeta-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2-oneCHEMBL2332641DTXSID901383860NS00094044(+)-Isotelekin(3aR,4aα,9aα)-Dodecahydro-6α-hydroxy-8aβ-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2-oneNaphtho[2,3-b]furan-2(3H)-one, decahydro-6-hydroxy-8a-methyl-3,5-bis(methylene)-, (3aR,4aR,6R,8aR,9aR)-
Database identifiers
- CAS
17322-82-6- PubChem CID
- 12304585
- DTXSID
DTXSID901383860- ChEMBL
CHEMBL2332641- Nikkaji
- J16.047D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 439
Physicochemical properties
- Melting point
- 144 °C · 144 °C
- Boiling point
- 418.6 · 418.6±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 14.73 · 14.73±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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