Epi-ligulyl oxide
PubChem CID: 91748045
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| Compound Synonyms | epi-ligulyl oxide, GXMJXGUEPXEOGR-IPNSXDPFSA-N |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecane |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXMJXGUEPXEOGR-IPNSXDPFSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.003 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.381 |
| Compound Name | Epi-ligulyl oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7198063999999995 |
| Inchi | InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13?,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C[C@@]3(C1CC[C@H]3C)OC2(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients