methyl (2S,3R,5E)-5-ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylate
PubChem CID: 10889206
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,3R,5E)-5-ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C11H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOGMUCMPFUUPLG-WOFUXFBZSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.182 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.241 |
| Compound Name | methyl (2S,3R,5E)-5-ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 212.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.233519 |
| Inchi | InChI=1S/C11H16O4/c1-5-8-6-7(2)11(3,10(13)14-4)15-9(8)12/h5,7H,6H2,1-4H3/b8-5+/t7-,11+/m1/s1 |
| Smiles | C/C=C/1\C[C@H]([C@@](OC1=O)(C)C(=O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients