2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(4-methylphenyl)-
Basic information
- CAS
134133-89-4- Standard SMILES
C#Cc1ccc(C23OCC(c4ccc(C)cc4)(CO2)CO3)cc1- InChIKey
AJMKNECCYTXYOB-UHFFFAOYSA-N- Molecular formula
- C20H18O3
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.12559443
Names & identifiers
- Preferred name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(4-methylphenyl)-
- IUPAC
- 1-(4-ethynylphenyl)-4-(4-methylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Names & synonyms
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(4-methylphenyl)-1-(4-Ethynylphenyl)-4-(4-methylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane134133-89-4DTXSID001585551-(4-Ethynylphenyl)-4-(4-methylphenyl)-2,6,7-trioxabicyclo[2.2.2]octaneRefChem:247926DTXCID6081046
Database identifiers
- CAS
134133-89-4- PubChem CID
- 3077352
- DTXSID
DTXSID00158555
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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