(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
PubChem CID: 11228907
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOOYOTLEOHYYOV-SCZZXKLOSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.779 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.082 |
| Compound Name | (1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9745693999999996 |
| Inchi | InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H](C=C1)C(O2)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients