(+)-1,5-Epoxy-nor-ketoguaia-11-ene
PubChem CID: 5317152
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| Compound Synonyms | (+)-1,5-Epoxy-nor-ketoguaia-11-ene, CHEBI:228926, 8-methyl-5-prop-1-en-2-yl-11-oxatricyclo[5.3.1.01,7]undecan-2-one |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methyl-5-prop-1-en-2-yl-11-oxatricyclo[5.3.1.01,7]undecan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C14H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVZOTDQMEIOVQO-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.901 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.913 |
| Compound Name | (+)-1,5-Epoxy-nor-ketoguaia-11-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8157344 |
| Inchi | InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3 |
| Smiles | CC1CCC23C1(O2)CC(CCC3=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients