5,6,7,7a-Tetrahydro-3,6-dimethylbenzofuran-2(4H)-one
PubChem CID: 94349
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| Compound Synonyms | Isomintlactone, 13341-72-5, Menthalactone, Mintlactone, 3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one, (+)-Isomintlactone, EWW1JFM977, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, 5,6,7,7a-Tetrahydro-3,6-dimethyl-2(4H)-benzofuranone, 5,6,7,7a-Tetrahydro-3,6-dimethyl-(4H)-benzofuran-2-one, UNII-EWW1JFM977, 3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one, SCHEMBL352964, (6R,7aS)-3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one, 3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one, DTXSID90884593, CHEBI:195777, NS00013204, Q67880009, 3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzouran-2-one, 5,6,7,7A-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN-2(4H)-ONE, DELTA1,ALPHA-CYCLOHEXANEACETIC ACID, 2-HYDROXY-ALPHA,4-DIMETHYL-, GAMMA-LACTONE, .DELTA.1,.ALPHA.-CYCLOHEXANEACETIC ACID, 2-HYDROXY-.ALPHA.,4-DIMETHYL-, .GAMMA.-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCC=CC=O)OC5C9))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzofurans |
| Description | Constituent of oil of peppermint. Flavouring ingredient. Mintlactone is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Class | Benzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUVQBYIJRDUVHT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 5,6,7,7a-Tetrahydro-3,6-dimethyl-2(4H)-benzofuranone, 9CI, p-Menth-4(8)-en-9,3-olide, (+)-Isomintlactone, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, 5,6,7,7a-Tetrahydro-3,6-dimethyl-(4H)-benzofuran-2-one, 5,6,7,7a-Tetrahydro-3,6-dimethyl-2(4H)-benzofuranone, Isomintlactone, Menthalactone, Mintlactone, 5,6,7,7a-tetrahydro-3,6-Dimethyl-(4H)-benzofuran-2-one, 5,6,7,7a-tetrahydro-3,6-Dimethyl-2(4H)-benzofuranone, (+)-isomintlactone, isomintlactone, mintlactone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OC1 |
| Compound Name | 5,6,7,7a-Tetrahydro-3,6-dimethylbenzofuran-2(4H)-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.073864 |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3 |
| Smiles | CC1CCC2=C(C(=O)OC2C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzofurans |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 2. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22164788 - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729