4-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane
Basic information
- CAS
70637-05-7- Standard SMILES
CC(C)(C)C12COC(c3ccccc3)(OC1)OC2- InChIKey
YXVNWLKUIGTVIH-UHFFFAOYSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane
- IUPAC
- 4-tert-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
- English name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 4-t-butyl-1-phenyl-
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32
Names & synonyms
70637-05-74-t-Butyl-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octaneDTXSID802209214-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane4-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octaneRefChem:9120034-TBOBDTXCID101434124-TERT-BUTYL-1-PHENYL-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE4-(tert-Butyl)-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane4-Tert-butyl-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane2,6,7-Trioxabicyclo(2.2.2)octane, 4-t-butyl-1-phenyl-
Show more names
TBOBt-Butylbicycloorthobenzoate2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-phenyl-
CHEMBL285208SCHEMBL235578132,6,7-Trioxabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-1-phenyl-MFCD00869328Orthobenzoic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
Database identifiers
- CAS
70637-05-7
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Boiling point
- 313.8 · 313.8±37.0 °C(Predicted)
- Density
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Dichloromethane (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Moisture Sensitive
Chemistry & industry
Applications
Uses4-Tert-butyl-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane is a ligand studied for its binding in HEK293 cells stably expressing human α1β2γ2 and α2β2γ2 GABAA receptors and effects of central nervous system convulsants on EBOB binding in recombinant GABAA receptors.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…