Isomaltol
PubChem CID: 18898
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| Compound Synonyms | ISOMALTOL, 3420-59-5, 1-(3-hydroxyfuran-2-yl)ethanone, Ethanone, 1-(3-hydroxy-2-furanyl)-, 2-acetyl-3-hydroxyfuran, 1-(3-Hydroxy-2-furyl)ethanone, Ketone, 3-hydroxy-2-furyl methyl, UNII-76NST80C38, 3-hydroxy-2-furyl methyl ketone, 76NST80C38, ISOMALTOL [MI], DTXSID10187790, 3-hydroxyfuran-2-yl methyl ketone, SCHEMBL27812, 88511-92-6, DTXCID70110281, DTXSID301282527, 1-(3-Hydroxy-2-furyl)ethanone #, DAA42059, AKOS025296178, 2-(1-Hydroxyethylidene)-3(2H)-furanone, HY-126209, F95114, Q2574472 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)coccc5O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isomaltol is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Isomaltol is soluble (in water) and a very weakly acidic compound (based on its pKa). Isomaltol can be found in tamarind, which makes isomaltol a potential biomarker for the consumption of this food product. Isomaltol is a natural furan obtained by the enzymatic degradation of starch. It is also a flavor component in bread crust, produced by thermal degradation (caramelization) of sugars. Isomaltol is obtained after the Maillard reaction from an amino acid and a reducing sugar . |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-hydroxyfuran-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPIGCVXMBGOWTF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 1.0 |
| Synonyms | Isomaltol, isomaltol, lsomaltol |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cO, coc |
| Compound Name | Isomaltol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7229993111111108 |
| Inchi | InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3 |
| Smiles | CC(=O)C1=C(C=CO1)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Toxicodendron Vernicifluum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all