(1R,3R,4S,5S)-3-ethyl-4-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
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Basic information
- CAS
436800-74-7- Standard SMILES
CC[C@@]1(O)C[C@@]2(O)CCC[C@H](O2)[C@@H]1C- InChIKey
SJKUMTVHIJFKFL-UKKRHICBSA-N- Molecular formula
- C11H20O3
- Average molar mass
- 200.27 g/mol
Names & identifiers
- Preferred name
- (1R,3R,4S,5S)-3-ethyl-4-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
- IUPAC
- (1R,3R,4S,5S)-3-ethyl-4-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
- English name
- 9-Oxabicyclo[3.3.1]nonane-1,3-diol,3-ethyl-4-methyl-,(1R,3R,4S,5S)-rel-(9CI)
- Molecular formula
- C11H20O3
- Molecular weight
- 200.28
Names & synonyms
9-Oxabicyclo[3.3.1]nonane-1,3-diol, 3-ethyl-4-methyl-, (1R,3R,4S,5S)-rel-9-Oxabicyclo[3.3.1]nonane-1,3-diol,3-ethyl-4-methyl-,(1R,3R,4S,5S)-rel-(9CI)
Database identifiers
- CAS
436800-74-7- Nikkaji
- J1.756.165K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Boiling point
- 327.802 · 327.802±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.171 · 13.171±0.60(predicted)
Related reactions
0 records
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Compound notes
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