2-((3,3-Dimethyloxiran-2-yl)methyl)-3-methylfuran
PubChem CID: 6428926
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| Compound Synonyms | Rosefuran epoxide, Rose furan oxide, rosefurane epoxide, Rose furan epoxide, 2-((3,3-Dimethyloxiran-2-yl)methyl)-3-methylfuran, 92356-06-4, BVTAIXWVSMPSFL-UHFFFAOYSA-N, DTXSID601017476, 2-(2',3'-epoxy-3'-methylbutyl)-3-methylfuran, 2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan, Furan, 2-[(3,3-dimethyloxiranyl)methyl]-3-methyl-, Q67880069 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CC2)C1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | Ccccoc5CCOC3C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1COC(CC2CO2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | c1coc(CC2CO2)c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVTAIXWVSMPSFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 2.0 |
| Synonyms | rose furan epoxide, rosefuran epoxide, rosefurane epoxide, rosenfuran epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, coc |
| Compound Name | 2-((3,3-Dimethyloxiran-2-yl)methyl)-3-methylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.281697333333333 |
| Inchi | InChI=1S/C10H14O2/c1-7-4-5-11-8(7)6-9-10(2,3)12-9/h4-5,9H,6H2,1-3H3 |
| Smiles | CC1=C(OC=C1)CC2C(O2)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608