[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
Basic information
- CAS
10309-63-4- Standard SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C- InChIKey
ULLVLQDHBOHWGJ-KLBPJQLPSA-N- Molecular formula
- C12H20O3
- Average molar mass
- 212.28 g/mol
- Monoisotopic mass
- 212.1412445
Names & identifiers
- Preferred name
- [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
- IUPAC
- [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
- English name
- [1S-(1alpha,3alpha,4alpha,6alpha)]-3-hydroxy-3,7,7-trimethylbicyclo[4.1.0]hept-4-yl acetate
- Molecular formula
- C12H20O3
- Molecular weight
- 212.29
Names & synonyms
[1S-(1alpha,3alpha,4alpha,6alpha)]-3-hydroxy-3,7,7-trimethylbicyclo[4.1.0]hept-4-yl acetate(1S-(1alpha,3alpha,4alpha,6alpha))-3-Hydroxy-3,7,7-trimethylbicyclo(4.1.0)hept-4-yl acetate[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetateDTXSID40908192EINECS 233-683-0(1R,3R,4S,6S)-4-HYDROXY-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-YL ACETATE4-Hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl acetate(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]heptane-3α,4α-diol 4-acetateBicyclo[4.1.0]heptane-3,4-diol, 3,7,7-trimethyl-, 4-acetate, (1S,3S,4R,6R)-
Database identifiers
- CAS
10309-63-4- PubChem CID
- 112098
- DTXSID
DTXSID40908192- Nikkaji
- J236.758K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Boiling point
- 82 · 82-84 °C(Press: 0.4 Torr)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 14.57 · 14.57±0.60(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…