1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 18114-49-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 193527 |
| IUPAC Name | 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone |
| InChI | InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3 |
| InChI Key | TXTNKDRGVWKECN-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C |
| Molecular Formula | C12H18O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.27 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 434.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O A A A A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A S A A A A A A A A G g A A C A A A D E S A g A A C C A A A B g A I A I A Q A A I A A A A A A A A A A A F A A A A R A B I A A A Q i Q A A F A A A H A A H K z A B O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 82.1 |
| Monoisotopic Mass | 258.11 |
| Exact Mass | 258.11 |
| XLogP3 | None |
| XLogP3-AA | -0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9601 |
| Human Intestinal Absorption | HIA+ | 0.9669 |
| Caco-2 Permeability | Caco2- | 0.5763 |
| P-glycoprotein Substrate | Non-substrate | 0.5171 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5860 |
| Non-inhibitor | 0.8384 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9499 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4848 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8366 |
| CYP450 2D6 Substrate | Non-substrate | 0.8564 |
| CYP450 3A4 Substrate | Substrate | 0.5304 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8619 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9696 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9733 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9734 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8901 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9952 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9946 |
| Non-inhibitor | 0.9624 | |
| AMES Toxicity | Non AMES toxic | 0.8210 |
| Carcinogens | Non-carcinogens | 0.8920 |
| Fish Toxicity | High FHMT | 0.5992 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8507 |
| Honey Bee Toxicity | High HBT | 0.7780 |
| Biodegradation | Not ready biodegradable | 0.9178 |
| Acute Oral Toxicity | III | 0.5512 |
| Carcinogenicity (Three-class) | Non-required | 0.4804 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3942 | LogS |
| Caco-2 Permeability | 0.6420 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1588 | LD50, mol/kg |
| Fish Toxicity | 1.7156 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1766 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Acetals |
| Direct Parent | Ketals |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Ketal - Tetrahydrofuran - Meta-dioxolane - Ketone - Hemiacetal - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
From ClassyFire