alpha,alpha,6-Trimethyl-7-oxabicyclo(4.1.0)heptane-3-methyl acetate
PubChem CID: 538935
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| Compound Synonyms | 95008-90-5, EINECS 305-717-5, alpha,alpha,6-Trimethyl-7-oxabicyclo(4.1.0)heptane-3-methyl acetate, Epoxy-.alpha.-terpenyl acetate, 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate, DTXSID70915177, ZQUBQCGVEVKYNE-UHFFFAOYSA-N, 1-Methyl-1-(6-methyl-7-oxabicyclo[4.1.0]hept-3-yl)ethyl acetate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=O)OCCCCCCC6)O3))C)))))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CCC2OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Scaffold Graph Node Bond Level | C1CCC2OC2C1 |
| Inchi Key | ZQUBQCGVEVKYNE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | epoxy-α-terpenyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, COC(C)=O |
| Compound Name | alpha,alpha,6-Trimethyl-7-oxabicyclo(4.1.0)heptane-3-methyl acetate |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O3/c1-8(13)14-11(2,3)9-5-6-12(4)10(7-9)15-12/h9-10H,5-7H2,1-4H3 |
| Smiles | CC(=O)OC(C)(C)C1CCC2(C(C1)O2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264276