1-((2R,5R)-5-Methyl-5-vinyltetrahydrofuran-2-yl)ethanone
PubChem CID: 70555932
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| Compound Synonyms | trans-Arbusculone, SCHEMBL11292426, FBFSXARBCWGXJL-RKDXNWHRSA-N, trans-2-Methyl-2-vinyl-5-acetyltetrahydrofuran, Q67880122, 1-((2R,5R)-5-Methyl-5-vinyltetrahydrofuran-2-yl)ethanone, Ethanone, 1-(5-ethenyltetrahydro-5-methyl-2-furanyl)-, trans-, Ethanone, 1-[(2R,5R)-5-ethenyltetrahydro-5-methyl-2-furanyl]-, rel- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| 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)C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | FBFSXARBCWGXJL-RKDXNWHRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | trans-arbusculone |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O, COC |
| Compound Name | 1-((2R,5R)-5-Methyl-5-vinyltetrahydrofuran-2-yl)ethanone |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| 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/C9H14O2/c1-4-9(3)6-5-8(11-9)7(2)10/h4,8H,1,5-6H2,2-3H3/t8-,9-/m1/s1 |
| Smiles | CC(=O)[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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3291 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181