3,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO[4.5] DECAN-2-ONE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO[4.5] DECAN-2-ONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 831213-72-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11264633 |
| IUPAC Name | 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one |
| InChI | InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3 |
| InChI Key | VUWCGGOBVYCOMA-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C2(C1)OC(C(=O)O2)C)C(C)C |
| Molecular Formula | C13H22O3 |
| Wikipedia | 3,9-dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.316 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 287.0 |
| 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 R S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A F A A A A R A A I A A A Q i A A A E A A A G A A G A w P A O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 226.157 |
| Exact Mass | 226.157 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9251 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.7027 |
| P-glycoprotein Substrate | Non-substrate | 0.6031 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5287 |
| Non-inhibitor | 0.7717 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8586 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7030 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8355 |
| CYP450 2D6 Substrate | Non-substrate | 0.7745 |
| CYP450 3A4 Substrate | Substrate | 0.5917 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7822 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9585 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8072 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9175 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9763 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9799 |
| Non-inhibitor | 0.9246 | |
| AMES Toxicity | Non AMES toxic | 0.7961 |
| Carcinogens | Non-carcinogens | 0.8984 |
| Fish Toxicity | High FHMT | 0.8811 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9393 |
| Honey Bee Toxicity | High HBT | 0.7848 |
| Biodegradation | Not ready biodegradable | 0.7914 |
| Acute Oral Toxicity | III | 0.5279 |
| Carcinogenicity (Three-class) | Non-required | 0.6411 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5974 | LogS |
| Caco-2 Permeability | 1.2957 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8719 | LD50, mol/kg |
| Fish Toxicity | 1.5240 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5989 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Terpene lactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Terpene lactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Terpene lactone - Monoterpenoid - P-menthane monoterpenoid - Ketal - Meta-dioxolane - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
From ClassyFire