Alloevodionol
Basic information
- CAS
484-18-4- Standard SMILES
COc1cc(O)c(C(C)=O)c2c1C=CC(C)(C)O2- InChIKey
LTDSNAYFLFUPPT-UHFFFAOYSA-N- Molecular formula
- C14H16O4
- Average molar mass
- 248.27 g/mol
- Monoisotopic mass
- 248.10485899
Names & identifiers
- Preferred name
- Alloevodionol
- IUPAC
- 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone
- English name
- 1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone
- Molecular formula
- C14H16O4
- Molecular weight
- 248.27
Names & synonyms
ALLOEVODIONOL484-18-4NSC141351-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanoneEthanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-MLS002638354Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methylallo-EvodionolCHEMBL1885077SCHEMBL21784054DTXSID30964060LTDSNAYFLFUPPT-UHFFFAOYSA-N
Show more names
1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)ethanone
NSC-14135SMR001547840Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl1-(7-hydroxy-5-methoxy-2,2-dimethyl-chromen-8-yl)ethanone1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)ethan-1-one
Database identifiers
- CAS
484-18-4- PubChem CID
- 225063
- DTXSID
DTXSID30964060- ChEMBL
CHEMBL1885077- Nikkaji
- J12.491E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 361
Physicochemical properties
- Melting point
- 71 · 71-72 °C
- Boiling point
- 0.16 °C · 0.160 °C(Press: 0.3 Torr)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- pka
- 9.55 · 9.55±0.40(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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