spiro[2,4-DITHIA-1-METHYL-8-OXABICYCLO(3.3.0)OCTANE-3,3'-(1'-OXA-2'-METHYL)-CYCLOPENTANE]
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
- Spiro(2,4-dithia-1-methyl-8-oxabicyclo[3.3.0]octane-3,3-(1-oxa-2-methyl)-cyclopentane) and Spiro(2,4-dithia-6-methyl-7-oxabicyclo[3.3.0]octane-3,3-(1-oxa-2'- methyl)-cyclopentane) [show]
General Information
| Synonyms: | 2',3-DIMETHYL-3',4-DIOXA-2,8-DITHIABICYCLO[3.3.0]OCTANESPIROCYCLOPENTANE |
| Chemical Names: | spiro[2,4-DITHIA-1-METHYL-8-OXABICYCLO(3.3.0)OCTANE-3,3'-(1'-OXA-2'-METHYL)-CYCLOPENTANE] |
| CAS number: | 38325-25-6 |
| JECFA number: | 1296 |
| FEMA number: | 3270 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/150 |
| Tox Monograph: | FAS 60-JECFA 69/628 |
| Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61979 |
| IUPAC Name | 2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane] |
| InChI | InChI=1S/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3 |
| InChI Key | LGPJANFPSFABDB-UHFFFAOYSA-N |
| Canonical SMILES | CC1C2(CCO1)SC3CCOC3(S2)C |
| Molecular Formula | C10H16O2S2 |
| Wikipedia | spiro(2,4-dithia-1-methyl-8-oxabicyclo(3.3.0)octane-3,3'- (1'-oxa-2'-methyl)cyclopentane) |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 232.356 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 261.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A B g A A A A A A A A A A A A A A A A A S J E g A A A A A A A A A A S A A A A A A A A G g Q A A A A A C B S k w A K C A A A A B A g A A A A A A A A A A Q A A A B A A A A A A A A A A A A I g A A A C A A A E A A A g A A C 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 A A A A A = = |
| Topological Polar Surface Area | 69.1 |
| Monoisotopic Mass | 232.059 |
| Exact Mass | 232.059 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9789 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.5775 |
| P-glycoprotein Substrate | Non-substrate | 0.6668 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8737 |
| Non-inhibitor | 0.8168 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7729 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5787 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8324 |
| CYP450 2D6 Substrate | Non-substrate | 0.7650 |
| CYP450 3A4 Substrate | Non-substrate | 0.5376 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7228 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8289 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6465 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9376 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8598 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9578 |
| Non-inhibitor | 0.8796 | |
| AMES Toxicity | Non AMES toxic | 0.8803 |
| Carcinogens | Non-carcinogens | 0.8013 |
| Fish Toxicity | Low FHMT | 0.8801 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5452 |
| Honey Bee Toxicity | High HBT | 0.8139 |
| Biodegradation | Not ready biodegradable | 0.8103 |
| Acute Oral Toxicity | III | 0.6513 |
| Carcinogenicity (Three-class) | Non-required | 0.5797 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5690 | LogS |
| Caco-2 Permeability | 1.3596 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2323 | LD50, mol/kg |
| Fish Toxicity | 2.4237 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5264 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioacetals |
| Subclass | Monothioacetals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Monothioketals |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Dithioketal - Monothioketal - Thioacetal - Dithiolane - Tetrahydrofuran - 1,3-dithiolane - Thioether - Ether - Dialkyl ether - Dialkylthioether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as monothioketals. These are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H). |
From ClassyFire