1-[(2R,5S)-5-[(2R)-4-hydroxybutan-2-yl]-2-methyloxolan-2-yl]-4-methylpentan-2-one
PubChem CID: 163082869
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(2R,5S)-5-[(2R)-4-hydroxybutan-2-yl]-2-methyloxolan-2-yl]-4-methylpentan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQUGBBCWSQRMST-VHDGCEQUSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.272 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.229 |
| Compound Name | 1-[(2R,5S)-5-[(2R)-4-hydroxybutan-2-yl]-2-methyloxolan-2-yl]-4-methylpentan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3976931999999995 |
| Inchi | InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3/t12-,14+,15-/m1/s1 |
| Smiles | C[C@H](CCO)[C@@H]1CC[C@](O1)(C)CC(=O)CC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients