6,7-Bisepoxy-sec-calamenene
PubChem CID: 74370577
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| Compound Synonyms | 6,7-Bisepoxy-sec-calamenene, ZOYQOKPXTQBYKL-UHFFFAOYSA-N |
|---|---|
| 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 | C1CCC2C(C1)CC1CCC2C1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | Ccccccc6)OCOC6C)CC5))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1CCC2O1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5-dimethyl-9-propan-2-yl-8,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1CCC2O1 |
| Inchi Key | ZOYQOKPXTQBYKL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6,7-bisepoxy-sec-calamenene |
| Esol Class | Soluble |
| Functional Groups | cOC(C)(C)OC |
| Compound Name | 6,7-Bisepoxy-sec-calamenene |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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 |
| Inchi | InChI=1S/C15H20O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h5-6,9-10H,7-8H2,1-4H3 |
| Smiles | CC1=CC2=C(C=C1)C3(CCC(O2)(O3)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463