(2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]-2,6,6-trimethylpyran-3-one
PubChem CID: 163019679
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]-2,6,6-trimethylpyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDGSUVJUYWCJCE-BPLDGKMQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.5 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.613 |
| Compound Name | (2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]-2,6,6-trimethylpyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5893955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12-,14-,15-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)[C@]2(C(=O)C=CC(O2)(C)C)C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients