Basic information
- CAS
105881-40-1- Standard SMILES
COc1cc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)ccc1O- InChIKey
NKAAALBAEMIJHC-UHFFFAOYSA-N- Molecular formula
- C18H22O6
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.14163842
Names & identifiers
- Preferred name
- 2,4-Diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexanone
- IUPAC
- 2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
- English name
- 2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexanone
- Molecular formula
- C18H22O6
- Molecular weight
- 334.36
Names & synonyms
2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one2,4-Diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexanoneNKAAALBAEMIJHC-UHFFFAOYSA-NSCHEMBL25263867STL328518AKOS000564674AKOS022116554ST4034799AG-205/37007342SR-01000518052SR-01000518052-12,4-Diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexanone #
Show more names
Cyclohexanone, 2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methyl-1,1'-(4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-diyl)diethanone
Database identifiers
- CAS
105881-40-1- PubChem CID
- 540630
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Melting point
- 176 °C · 176 °C(Solv: benzene (71-43-2))
- Boiling point
- 536.5 · 536.5±50.0 °C(Predicted)
- Density
- 1.25 · 1.250±0.06 g/cm3(Predicted)
- pka
- 8.33 · 8.33±0.70(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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