(3S,4S)-4-acetyl-3-methyloxolan-2-one
PubChem CID: 118708002
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3315124 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-acetyl-3-methyloxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C7H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKBQWVMXPGSNTK-UJURSFKZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3S,4S)-4-acetyl-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.063 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 142.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 142.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7057548 |
| Inchi | InChI=1S/C7H10O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6H,3H2,1-2H3/t4-,6+/m0/s1 |
| Smiles | C[C@H]1[C@@H](COC1=O)C(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients