2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylcyclopropyl)-, trans-
Basic information
- CAS
131505-53-8- Standard SMILES
C#Cc1ccc(C23OCC([C@@H]4C[C@H]4C)(CO2)CO3)cc1- InChIKey
XIWVMWZEOHQWBB-SIUGARCYSA-N- Molecular formula
- C17H18O3
- Average molar mass
- 270.32 g/mol
- Monoisotopic mass
- 270.12559443
Names & identifiers
- Preferred name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylcyclopropyl)-, trans-
- IUPAC
- 1-(4-ethynylphenyl)-4-[(1R,2R)-2-methylcyclopropyl]-2,6,7-trioxabicyclo[2.2.2]octane
- English name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylcyclo propyl)-, trans-
- Molecular formula
- C17H18O3
- Molecular weight
- 270.32
Names & synonyms
131505-53-82,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylcyclopropyl)-, trans-trans-1-(4-Ethynylphenyl)-4-(2-methylcyclopropyl)-2,6,7-trioxabicyclo(2.2.2)octaneDTXSID20157085RefChem:247919DTXCID80795761-(4-ETHYNYLPHENYL)-4-[(1R,2R)-2-METHYLCYCLOPROPYL]-2,6,7-TRIOXABICYCLO[2.2.2]OCTANESCHEMBL94517212,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylcyclo propyl)-, trans-2,6,7-Trioxabicyclo[2.2.2]octane, 1-(4-ethynylphenyl)-4-(2-methylcyclopropyl)-, trans- (9CI)
Database identifiers
- CAS
131505-53-8- PubChem CID
- 3076497
- DTXSID
DTXSID20157085
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Boiling point
- 355.1 · 355.1±42.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
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Compound notes
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