Basic information
- CAS
125263-70-9- Standard SMILES
CCCCCc1oc(C)c(OC)c(=O)c1O- InChIKey
OHRPDNHRQKOLGN-UHFFFAOYSA-N- Molecular formula
- C12H18O4
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.12050905
Overview
Allixin is a pyranone.
Names & identifiers
- Preferred name
- 3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one
- IUPAC
- 5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one
- English name
- allixin
- Molecular formula
- C12H18O4
- Molecular weight
- 226.27
Names & synonyms
Allixin125263-70-93-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one851A356OPFDTXSID00154719RefChem:911381DTXCID10772103-Hydroxy-6-methyl-5-methoxy-2-pentyl-4H-pyran-4-oneUNII-851A356OPF4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-starbld0002421
Show more names
LS-127455orb1738354SCHEMBL1229111CHEBI:172466EX-A51733-Hydroxy-5-methoxy-6-methyl-2-pentyl-pyran-4-oneQ47329453-hydroxy-5-methoxy-6-methyl-2-penthyl-4H-pyran-4-one
Database identifiers
- CAS
125263-70-9- PubChem CID
- 86374
- DTXSID
DTXSID00154719- ChEBI
CHEBI:172466- UNII
- 851A356OPF
- Nikkaji
- J627.471D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 339
Experimental & physicochemical properties
Melting Point80 - 81 °C
Physical DescriptionSolid
Physicochemical properties
- FDA UNII
- 851 A356OPF · 851A356OPF
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers4 total
云南苏理生物医药科技有限公司0871-68355600 18787766125 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Allixin is a pyranone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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