7-Oxabicyclo[4.1.0]heptane, 1-(2,3-dimethyl-1,3-butadienyl)-2,2,6-trimethyl-, (E)-
PubChem CID: 5372357
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| Compound Synonyms | LHARAHYGLBDUOE-ZRDIBKRKSA-N, 1-[(1E)-2,3-Dimethyl-1,3-butadienyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane #, 7-Oxabicyclo[4.1.0]heptane, 1-(2,3-dimethyl-1,3-butadienyl)-2,2,6-trimethyl-, (E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Apocarotenoids (β-), Secolabdane diterpenoids |
| Deep Smiles | C/C=CCOC3C)CCCC7C)C)))))))))/C=C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCC2OC2C1 |
| Inchi Key | LHARAHYGLBDUOE-ZRDIBKRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-[(1e)-2,3-dimethyl-1,3-butadienyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C(C)=C/C1(C)OC1(C)C |
| Compound Name | 7-Oxabicyclo[4.1.0]heptane, 1-(2,3-dimethyl-1,3-butadienyl)-2,2,6-trimethyl-, (E)- |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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 |
| Inchi | InChI=1S/C15H24O/c1-11(2)12(3)10-15-13(4,5)8-7-9-14(15,6)16-15/h10H,1,7-9H2,2-6H3/b12-10+ |
| Smiles | CC(=C)/C(=C/C12C(CCCC1(O2)C)(C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211