(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione
PubChem CID: 21151019
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| Compound Synonyms | MEGxm0_000405, CHEMBL4284628, CHEBI:205944, (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C11H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AABWXKZJSNWRSH-URPQZBFOSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.111 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.836 |
| Compound Name | (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2618198 |
| Inchi | InChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/b9-8+/t6-,7+/m1/s1 |
| Smiles | CC[C@H]1CC/C(=C\2/C(=O)[C@H](OC2=O)C)/O1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients