1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
PubChem CID: 23274265
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene, Humulene epoxide II, Humulene 6,7-epoxide, (3Z,7Z)-1,5,5,8-TETRAMETHYL-12-OXABICYCLO[9.1.0]DODECA-3,7-DIENE, Humulene oxide II, 19888-34-7, NCGC00178326-01 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of hops and wild ginger (Zingiber zerumbet). Humulene epoxide II is found in many foods, some of which are alcoholic beverages, rosemary, allspice, and ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z,7Z)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene |
| Prediction Hob | 1.0 |
| Class | Epoxides |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTGAEXCCAPTGLB-QZFXXANLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.809 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.744 |
| Synonyms | (-)-Humulene epoxide II, 1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene, Humulene 1,2-epoxide, Humulene 6,7-epoxide, humulene epoxide 2, Humulene epoxide II, Humulene II epoxide, Humulene oxide II, Humulene-1,2-epoxide, Humulene epoxide 2 |
| Compound Name | 1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.6317071999999992 |
| Inchi | InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8- |
| Smiles | C/C/1=C/CC(/C=C\CC2(C(O2)CC1)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Epoxides |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all