Menthofurolactone
PubChem CID: 22728845
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| Compound Synonyms | Menthofurolactone, 3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran-2(3H)-one, 2(3H)-Benzofuranone, 4,5,6,7-tetrahydro-3,6-dimethyl-, SCHEMBL7541027, DTXSID60864387, 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2(3H)-one, 3,6-DIMETHYL-4,5,6,7-TETRAHYDRO-3H-1-BENZOFURAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Menthofurolactone 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. Menthofurolactone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Menthofurolactone can be found in cornmint, which makes menthofurolactone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one |
| Nih Violation | False |
| Class | Benzofurans |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Molecular Formula | C10H14O2 |
| Inchi Key | APRDSJRFFKMSPY-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Compound Name | Menthofurolactone |
| Kingdom | Organic compounds |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-7H,3-5H2,1-2H3 |
| Smiles | CC1CCC2=C(C1)OC(=O)C2C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:fooddb_chem_all