Nerol oxide
PubChem CID: 61275
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nerol oxide, 1786-08-9, 4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran, Neryl oxide, 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propen-1-yl)-, FEMA No. 3661, 3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-, 4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran, EINECS 217-241-4, 3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyran, BRN 1562957, NSW8112Y7S, 3,6-DIHYDRO-4-METHYL-2-(2-METHYLPROPEN-1-YL)-2H-PYRAN, 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methylpropenyl)-, (+/-)-NEROL OXIDE, 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propeyl)-, DTXSID6051805, CHEBI:144705, NEROL OXIDE, (+/-)-, 5-17-01-00406 (Beilstein Handbook Reference), 4-methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran, xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, 3,6-DIHYDRO-4-METHYL-2-(2-METHYLPROPEN-1-YL)-2H-PYRAN [FHFI], UNII-NSW8112Y7S, MFCD00468102, SCHEMBL1471767, DTXCID6030360, FEMA 3661, AKOS006272246, PS-18205, SY322890, NS00013022, P20607, Q27285033, 3,6-dihydro-4-methyl-2-(2-methyl-1-pro-penyl)-2h-pyran, 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methylpropenyl)-(7CI), 4-Methyl-2-(2-methyl-1-propenyl)-3,6-dihydro-2H-pyran #, 217-241-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=CCOCC=CC6)C)))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrans |
| Description | Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran is a member of the class of compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran can be found in alcoholic beverages, citrus, and fruits, which makes xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCOCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran |
| Prediction Hob | 1.0 |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRISMOQHTLZZRP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.742 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.829 |
| Synonyms | 4,8-Epoxy-2,6-dimethyl-2,6-octadiene, FEMA 3661, Nerol oxide, 3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, 3,6-Dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyran, 3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyran, 4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran, 4-Methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran, Neryl oxide, 2h-pyran, 3,6-dihydro-4-methyl-2-(2- methyl-1-propenyl)-, nerol oxide, neroloxide, neryl oxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Nerol oxide |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1164694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 |
| Smiles | CC1=CCOC(C1)C=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrans |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643850 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1649200 - 3. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698754 - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030304 - 5. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701011 - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712088 - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809320 - 8. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624 - 10. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643970 - 11. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935047 - 12. Outgoing r'ship
FOUND_INto/from Minthostachys Mollis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1262 - 13. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700988 - 14. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700770 - 15. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699236 - 16. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 17. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060407 - 18. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699296 - 19. Outgoing r'ship
FOUND_INto/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 20. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 21. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:ISBN:9788185042114 - 22. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1632228 - 24. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854498 - 25. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 26. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all