5,8-Epoxydaucane
PubChem CID: 323964
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,8-Epoxydaucane, CAROTOL ETHER, NSC287449, 56484-24-3, NSC 287449, Carota-1,4-oxide, Carota-1,4-beta-oxide, DTXSID90314688, NSC-287449, 5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC2(C1)C3 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CCCCCCC5CCCO5)C)CC7))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Description | Constituent of carrot Daucus carota. 5,8-Epoxydaucane is found in wild carrot, root vegetables, and carrot. |
| Scaffold Graph Node Level | C1CC2CCC3CCC2(C1)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane |
| Prediction Hob | 0.0 |
| Class | Oxanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC2(C1)O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WABYSPBNXHXFIQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 5,8-Epoxydaucane, Carota-1,4-beta-oxide, Carota-1,4-oxide, Carotol ether, 5,8-epoxydaucane |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | 5,8-Epoxydaucane |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6223063999999994 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3 |
| Smiles | CC(C)C1CCC2(C13CCC(O3)(CC2)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxanes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all