3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
PubChem CID: 586292
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| Compound Synonyms | 70786-44-6, 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran, Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl-, (-)-Dill ether, 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran, 3,9-Epoxy-p-menth-1-en, (3S,3aS,7aR)-3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran, SCHEMBL6328928, Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl-, (3S,3aS,7aR)-, DTXSID40868308, Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl-, [3S-(3.alpha.,3a.alpha.,7a.alpha.)]-, NS00122767, 2,3,3a,4,5,7a-Hexahydro-3,6-dimethylbenzofuran, 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran, 3,6-dime-thyl-2,3,3a,4,5,7a-hexahydrobenzofuran |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CC=CCCCC6))CCO5))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzofurans |
| Description | 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran, also known as anethofuran, is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran can be found in dill, which makes 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran a potential biomarker for the consumption of this food product. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran may be a unique S.cerevisiae (yeast) metabolite. |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2OCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBPPPUZMFQKLNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.62 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.29 |
| Synonyms | 2,3,3a,4,5,7a-hexahydro-3,6-Dimethylbenzofuran, 9ci, 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran, 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran, 3,7-Dimethyl-4,5,6,9-tetrahydrocoumaran, 3,9-Epoxy-1-P-menthene, Dill ether, Anethofuran, dill ether |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9808694 |
| Inchi | InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 |
| Smiles | CC1COC2C1CCC(=C2)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isobenzofurans |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643678 - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:https://doi.org/10.3329/bjsir.v45i2.5721 - 4. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700224 - 5. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643608 - 6. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 7. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831567 - 9. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417