(1R,5S,6R)-3-but-2-en-2-yl-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Basic information
- CAS
635678-67-0- Standard SMILES
CC=C(C)C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O- InChIKey
KXIKDXSMKCFEQK-GDPRMGEGSA-N- Molecular formula
- C11H14O4
- Average molar mass
- 210.23 g/mol
Names & identifiers
- Preferred name
- (1R,5S,6R)-3-but-2-en-2-yl-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
- IUPAC
- (1R,5S,6R)-3-but-2-en-2-yl-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
- English name
- 7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-4-(hydroxymethyl)-3-(1-methyl-1-propenyl)-, (1R,5S,6R)- (9CI)
- Molecular formula
- C11H14O4
- Molecular weight
- 210.23
Names & synonyms
7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-4-(hydroxymethyl)-3-(1-methyl-1-propen-1-yl)-, (1R,5S,6R)-7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-4-(hydroxymethyl)-3-(1-methyl-1-propenyl)-, (1R,5S,6R)- (9CI)
Database identifiers
- CAS
635678-67-0
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Boiling point
- 454.4 · 454.4±45.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- 12.44 · 12.44±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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