Linalool oxide acetate (trans)
PubChem CID: 11735993
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| Compound Synonyms | Linalool oxide acetate (trans), PZMSWQCFPOWCEC-PWSUYJOCSA-N, (2r,5r)-5-(1-acetoxy-1-methylethyl)-2-ethenyl-2-methyl-perhydrofurane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@@H]O5)COC=O)C)))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Tetrahydrofurans |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | PZMSWQCFPOWCEC-PWSUYJOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | linalool oxide acetate (trans) |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC, COC(C)=O |
| Compound Name | Linalool oxide acetate (trans) |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O3/c1-6-12(5)8-7-10(15-12)11(3,4)14-9(2)13/h6,10H,1,7-8H2,2-5H3/t10-,12+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@H]1CC[C@](O1)(C)C=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 Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1043399