Isosativanone
Basic information
- CAS
82829-55-8- Standard SMILES
COc1ccc(C2COc3cc(OC)ccc3C2=O)c(O)c1- InChIKey
DGASCIUHCLOTGU-UHFFFAOYSA-N- Molecular formula
- C17H16O5
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.09977361
Names & identifiers
- Preferred name
- Isosativanone
- IUPAC
- 3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
- English name
- Isosativanone
- Molecular formula
- C17H16O5
- Molecular weight
- 300.31
Names & synonyms
Isosativanone82829-55-82'-Hydroxy-7,4'-dimethoxyisoflavanone4H-1-Benzopyran-4-one, 2,3-dihydro-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-orb1681189DTXSID101002937HDA82955LMPK12050465TN55433-(2-Hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-oneAKOS04076274223-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Database identifiers
- CAS
82829-55-8- PubChem CID
- 158258
- DTXSID
DTXSID101002937- Nikkaji
- J712.351E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 399
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Physicochemical properties
- Boiling point
- 468.6 · 468.6±45.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 9.04 · 9.04±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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