[(E,5S)-5-[(2R)-3,3-dimethyloxiran-2-yl]-5-hydroxy-3-methylpent-2-enyl] acetate
PubChem CID: 162952682
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E,5S)-5-[(2R)-3,3-dimethyloxiran-2-yl]-5-hydroxy-3-methylpent-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C12H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIRAALBXKLBMBA-DBWQMSJVSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.938 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.671 |
| Compound Name | [(E,5S)-5-[(2R)-3,3-dimethyloxiran-2-yl]-5-hydroxy-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6153856000000002 |
| Inchi | InChI=1S/C12H20O4/c1-8(5-6-15-9(2)13)7-10(14)11-12(3,4)16-11/h5,10-11,14H,6-7H2,1-4H3/b8-5+/t10-,11+/m0/s1 |
| Smiles | C/C(=C\COC(=O)C)/C[C@@H]([C@@H]1C(O1)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients