Davana ether
PubChem CID: 5370105
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| Compound Synonyms | Davana ether, Q67879823, 5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran, 5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2)C1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCC)CCCO5)/C=CC=CCO5)C)C)))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Tetrahydrofurans |
| Scaffold Graph Node Level | C1COC(CC2CCCO2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-5-[1-(5-ethenyl-5-methyloxolan-2-yl)ethylidene]-2,2-dimethylfuran |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=CC(=CC2CCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFMNPTVNDZBEHA-VAWYXSNFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.281 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.41 |
| Synonyms | davana ether |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C1C=CCO1, C=CC, COC |
| Compound Name | Davana ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2525017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3/b12-11+ |
| Smiles | C/C(=C\1/C=CC(O1)(C)C)/C2CCC(O2)(C)C=C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3291 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all