Sotolon
PubChem CID: 62835
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| Compound Synonyms | 28664-35-9, 3-Hydroxy-4,5-dimethylfuran-2(5H)-one, 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one, Sotolone, sotolon, 4,5-Dimethyl-3-hydroxy-2(5H)-furanone, 2(5h)-FURANONE, 3-HYDROXY-4,5-DIMETHYL-, Sautalone, Caramel furanone, 3-Hydroxy-4,5-dimethyl-2(5H)-furanone, FEMA No. 3634, 2-Hydroxy-3-methyl-2-penten-4-olide, 4,5-Dimethyl-3-hydroxy-2,5-dihydro-2-furanone, 4-hydroxy-2,3-dimethyl-2H-furan-5-one, T62RL2NEGW, EINECS 249-136-4, 2-Hydroxy-3,4-dimethyl-2-buten-1,4-olide, 2,3-Dimethyl-4-hydroxy-2,5-dihydrofuran-5-one, DTXSID4047674, 3-Hydroxy-4,5-dimethyl-5H-furan-2-one, DTXCID2027674, CHEBI:67890, 3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one, 4,5-DIMETHYL-3-HYDROXY-2,5-DIHYDRO-2-FURANONE [FHFI], UNII-T62RL2NEGW, MFCD00059957, 3-Hydroxy-4,5(R)-dimethyl-2(5H)-furanone, SCHEMBL246671, CHEMBL3185688, Tox21_302500, AKOS015915483, DS-4143, SB60893, NCGC00256815-01, 3-Hydroxy-4,5-dimethyl-Furan-2(5H)-one, CAS-28664-35-9, DB-003449, 3,4-Dimethyl-2-hydroxy-2-butan-1,4-olide, CS-0035224, D1851, D5850, NS00020507, Furan-2(5H)-one, 3-hydroxy-4,5-dimethyl-, D82247, EN300-7418981, Q421173, 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one, >=97%, FG, 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one, analytical standard |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CCOC=O)C=C5C))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Dihydrofurans |
| Description | Key flavour compound found in raw cane sugar, aged sake, coffee, fenugreek, lovage and wines Sotolon (also known as sotolone) is a lactone and an extremely powerful aroma compound, with the typical smell of fenugreek or curry at high concentrations and maple syrup, caramel, or burnt sugar at lower concentrations. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2,3-dimethyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNYNVICDCJHOPO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.375 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.264 |
| Synonyms | 2-Hydroxy-3-methyl-2-penten-4-olide, 2-Hydroxy-3,4-dimethyl-2-buten-1,4-olide, 2,3-Dimethyl-4-hydroxy-2,5-dihydrofuran-5-one, 2(5H)-Furanone, 3-hydroxy-4,5-dimethyl-, 3-hydroxy-4,5-dimethyl-5H-furan-2-one, 3-Hydroxy-4,5-dimethyl-furan-2(5H)-one, 3-Hydroxy-4,5-dimethylfuran-2(5H)-one, 3-Hydroxy-4,5(R)-dimethyl-2(5H)-furanone, 3,4-Dimethyl-2-hydroxy-2-butan-1,4-olide, 4,5-Dimethyl-3-hydroxy-2,5-dihydro-2-furanone, 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one, 4,5-Dimethyl-3-hydroxy-2(5H)-furanone, Furan-2(5H)-one, 3-hydroxy-4,5-dimethyl-, Sautalone, Sotolon, Sotolone, 3-Hydroxy-4,5-dimethyl-5H-furan-2-one, 45-dimethyl-3-hydroxy-25h-furanone, sotolone |
| Substituent Name | 2-furanone, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Lactone, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Enol, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)OC1 |
| Compound Name | Sotolon |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 128.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8800873999999996 |
| Inchi | InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 |
| Smiles | CC1C(=C(C(=O)O1)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all