6-Acetoxydihydrotheaspirane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 6-Acetoxydihydrotheaspirane |
| CAS number | 57893-27-3 |
| JECFA number | 1647 |
| Flavouring type | substances |
| FL No. | 13.087 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93838 |
| IUPAC Name | (2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate |
| InChI | InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3 |
| InChI Key | LTAWGWRPOGXHBD-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C |
| Molecular Formula | C15H26O3 |
| Wikipedia | 6-Acetoxydihydrotheaspirane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.37 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 350.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A A A A A A A A G g A A A A A A D l S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A B A A I A A A A C A A A E A A A C A A G A 4 P w P g A A A A A A A A A A A A A Y A A D C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 254.188 |
| Exact Mass | 254.188 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9436 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.6368 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6170 |
| Non-inhibitor | 0.5177 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8314 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6946 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8161 |
| CYP450 2D6 Substrate | Non-substrate | 0.8432 |
| CYP450 3A4 Substrate | Substrate | 0.6458 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9038 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8226 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9430 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5351 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9308 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9607 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9817 |
| Non-inhibitor | 0.8629 | |
| AMES Toxicity | Non AMES toxic | 0.8693 |
| Carcinogens | Non-carcinogens | 0.8680 |
| Fish Toxicity | High FHMT | 0.7750 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9426 |
| Honey Bee Toxicity | High HBT | 0.8409 |
| Biodegradation | Not ready biodegradable | 0.6980 |
| Acute Oral Toxicity | III | 0.5762 |
| Carcinogenicity (Three-class) | Non-required | 0.5846 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6417 | LogS |
| Caco-2 Permeability | 1.1831 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6076 | LD50, mol/kg |
| Fish Toxicity | 1.1903 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9216 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire