(3S,4R,5S)-5-butyl-5-ethoxy-3,4-dihydroxyoxolan-2-one
Basic information
- CAS
169396-07-0- Standard SMILES
CCCC[C@]1(OCC)OC(=O)[C@@H](O)[C@H]1O- InChIKey
YNOAXFAKHFTGJD-XKSSXDPKSA-N- Molecular formula
- C10H18O5
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.11542367
Names & identifiers
- Preferred name
- (3S,4R,5S)-5-butyl-5-ethoxy-3,4-dihydroxyoxolan-2-one
- IUPAC
- (3S,4R,5S)-5-butyl-5-ethoxy-3,4-dihydroxyoxolan-2-one
- English name
- 2(3H)-Furanone,5-butyl-5-ethoxydihydro-3,4-dihydroxy-,[3S-(3alpha,4alpha,5alpha)]-(9CI)
- Molecular formula
- C10H18O5
- Molecular weight
- 218.25
Names & synonyms
169396-07-0(3S,4R,5S)-5-butyl-5-ethoxy-3,4-dihydroxyoxolan-2-one2(3H)-Furanone,5-butyl-5-ethoxydihydro-3,4-dihydroxy-,[3S-(3alpha,4alpha,5alpha)]-(9CI)2(3H)-Furanone, 5-butyl-5-ethoxydihydro-3,4-dihydroxy-, [3S-(3α,4α,5α)]- (9CI)
Database identifiers
- CAS
169396-07-0- PubChem CID
- 10059227
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 331.7 · 331.7±31.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 11.74 · 11.74±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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