Basic information
- CAS
478-42-2- Standard SMILES
COc1c2occc2c(O)c2c(=O)cc(C)oc12- InChIKey
GEYVZPGXYUDRSN-UHFFFAOYSA-N- Molecular formula
- C13H10O5
- Average molar mass
- 246.21 g/mol
- Monoisotopic mass
- 246.05282342
Overview
Khellinol has been reported in Ammi visnaga with data available.
Names & identifiers
- Preferred name
- Khellinol
- IUPAC
- 4-hydroxy-9-methoxy-7-methylfuro[3,2-g]chromen-5-one
- English name
- 7-Methyl-4-hydroxy-9-methoxy-5H-furo[3,2-g][1]benzopyran-5-one
- Molecular formula
- C13H10O5
- Molecular weight
- 246.22
Names & synonyms
KHELLINOL5-Norkhellin8K4BOY0913UNII-8K4BOY0913RefChem:40693478-42-24-Hydroxy-9-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one5H-Furo(3,2-g)(1)benzopyran-5-one, 4-hydroxy-9-methoxy-7-methyl-4-hydroxy-9-methoxy-7-methylfuro[3,2-g]chromen-5-one7-Methyl-4-hydroxy-9-methoxy-5H-furo[3,2-g][1]benzopyran-5-one4-Hydroxy-9-methoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one4-Hydroxy-9-methoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
Show more names
5H-Furo[3,2-g][1]benzopyran-5-one, 4-hydroxy-9-methoxy-7-methyl-Oprea1_778524orb1696767SCHEMBL1343992DTXSID00197282GEYVZPGXYUDRSN-UHFFFAOYSA-NAKOS022662971HY-119713
Database identifiers
- CAS
478-42-2- PubChem CID
- 10167
- DTXSID
DTXSID00197282- UNII
- 8K4BOY0913
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Melting point
- 201 °C · 201 °C
- Boiling point
- 299.2 · 299.2±40.0 °C(Predicted)
- Density
- 1.411 · 1.411±0.06 g/cm3(Predicted)
- pka
- 7.19 · 7.19±0.40(Predicted)
- FDA UNII
- 8 K4BOY0913 · 8K4BOY0913
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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