(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
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Basic information
- CAS
1932005-61-2- Standard SMILES
O=C1C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2O1- InChIKey
VYTZWRCSPHQSFX-BDVNFPICSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.07355886
Names & identifiers
- Preferred name
- (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
- IUPAC
- (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
- English name
- (3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
(3aS,4S,5R,6aR)-5-hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aS,4S,5R,6aR)-
Database identifiers
- CAS
1932005-61-2- PubChem CID
- 51387412
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 406.6 · 406.6±25.0 °C(Predicted)
- Density
- 1.365 · 1.365±0.06 g/cm3(Predicted)
- pka
- 14.36 · 14.36±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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