(R)-2-((6R,8R)-7,7-Dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl)-4-phenyl-4,5-dihydrooxazole
Basic information
- CAS
1027754-32-0- Standard SMILES
CC1(C)[C@H]2Cc3ccc(C4=N[C@H](c5ccccc5)CO4)nc3[C@@H]1C2- InChIKey
BQPOTNVOGYBVEV-BQFCYCMXSA-N- Molecular formula
- C21H22N2O
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.17321333
Names & identifiers
- Preferred name
- (R)-2-((6R,8R)-7,7-Dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl)-4-phenyl-4,5-dihydrooxazole
- IUPAC
- (4R)-2-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
- English name
- 6,8-Methanoquinoline, 2-[(4R)-4,5-dihydro-4-phenyl-2-oxazolyl]-5,6,7,8-tetrahydro-7,7-dimethyl-, (6R,8R)-
- Molecular formula
- C21H22N2O
- Molecular weight
- 318.41
Names & synonyms
1027754-32-0(R)-2-((6R,8R)-7,7-Dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl)-4-phenyl-4,5-dihydrooxazole(4R)-2-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazoleMFCD34563837BS-51756F72785F864637(1R,9R)-10,10-dimethyl-4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-azatricyclo[7.1.1.0,undeca-2(7),3,5-triene6,8-Methanoquinoline, 2-[(4R)-4,5-dihydro-4-phenyl-2-oxazolyl]-5,6,7,8-tetrahydro-7,7-dimethyl-, (6R,8R)-
Database identifiers
- CAS
1027754-32-0- PubChem CID
- 101847641
- Nikkaji
- J2.577.509K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 34.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Melting point
- 116 · 116-118 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
- Boiling point
- 477 · 477.0±45.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light, stored under nitrogen
- pka
- 3.2 · 3.20±0.40(Predicted)
- Appearance
- Light yellow to yellow Solid
- optical activity
- 77.587 ° · 77.587° (C=0.67 CHCL3)
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