Linalool oxide acetate (pyranoid)
PubChem CID: 6427501
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | linalool oxide acetate (pyranoid), trans-Linalool oxide acetate (pyranoid), (E)-linalool oxide acetate pyr, IRWLDXUJBJPFNV-JQWIXIFHSA-N, trans-Linalool oxide (pyranoid), acetate, Q67879991 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@@H]CO6)C)C))OC=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCOCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRWLDXUJBJPFNV-JQWIXIFHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.64 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.845 |
| Synonyms | trans linalool oxide acetate(pyranoid), trans-linalol oxide (pyranoid), trans-linalol oxide (pyranoide), trans-linalool oxide (pyranoid), trans-linalool oxide acetate, trans-linalool oxide acetate (pyranoid) |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)OC, COC |
| Compound Name | Linalool oxide acetate (pyranoid) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2244917999999996 |
| Inchi | InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@](OC1(C)C)(C)C=C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714 - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699288 - 3. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 4. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 6. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152 - 7. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699410 - 8. Outgoing r'ship
FOUND_INto/from Juniperus Recurva (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700832 - 9. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1162210 - 10. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554 - 11. Outgoing r'ship
FOUND_INto/from Licuala Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1797 - 12. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232 - 13. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 14. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108 - 15. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643599 - 16. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 17. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802 - 18. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643337 - 19. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 21. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060407 - 22. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 23. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 24. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720 - 25. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129 - 26. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 27. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276 - 28. Outgoing r'ship
FOUND_INto/from Triumfetta Rhomboidea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1511 - 29. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029