(3S,4S)-4-ethyl-3-hydroxy-4-methyldihydro-2(3H)-furanone
PubChem CID: 10986357
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| Compound Synonyms | SCHEMBL4818783, UDNSVMRLHHBYOK-VDTYLAMSSA-N, (3S,4S)-4-ethyl-3-hydroxy-4-methyldihydro-2(3H)-furanone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-ethyl-3-hydroxy-4-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C7H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDNSVMRLHHBYOK-VDTYLAMSSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.257 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.717 |
| Compound Name | (3S,4S)-4-ethyl-3-hydroxy-4-methyldihydro-2(3H)-furanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 144.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.184454 |
| Inchi | InChI=1S/C7H12O3/c1-3-7(2)4-10-6(9)5(7)8/h5,8H,3-4H2,1-2H3/t5-,7+/m1/s1 |
| Smiles | CC[C@]1(COC(=O)[C@H]1O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients