ContaminantDB: 1,5-Dioxaspiro[5.5]undecane-3,3-dicarboxylic acid, 3,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:03:04 UTC

Update Date

2016-11-09 01:13:58 UTC

Accession Number

CHEM009337

Identification

Common Name

1,5-Dioxaspiro[5.5]undecane-3,3-dicarboxylic acid, 3,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3-Bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 1,5-dioxaspiro[5.5]undecane-3,3-dicarboxylic acid	Generator

Chemical Formula

C₃₁H₅₄N₂O₆

Average Molecular Mass

550.781 g/mol

Monoisotopic Mass

550.398 g/mol

CAS Registry Number

110843-98-6

IUPAC Name

3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 1,5-dioxaspiro[5.5]undecane-3,3-dicarboxylate

Traditional Name

3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 1,5-dioxaspiro[5.5]undecane-3,3-dicarboxylate

SMILES

CN1C(C)(C)CC(CC1(C)C)OC(=O)C1(COC2(CCCCC2)OC1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1

InChI Identifier

InChI=1S/C31H54N2O6/c1-26(2)16-22(17-27(3,4)32(26)9)38-24(34)30(20-36-31(37-21-30)14-12-11-13-15-31)25(35)39-23-18-28(5,6)33(10)29(7,8)19-23/h22-23H,11-21H2,1-10H3

InChI Key

HBWIJRHOEJSLPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Meta-dioxane
Dicarboxylic acid or derivatives
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Amine
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.3	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	10.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.22 m³·mol⁻¹	ChemAxon
Polarizability	63.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6405490000-eb4da495c8565a01e80b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-7621910000-d660d330a8cae02e6ee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0076-9100000000-93d79715e168f691f6e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1201590000-d0478fda1bf0172c473e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9501110000-3ce6de59140f5a2bce72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-5910200000-fd7385b7c7cdcd1437ab	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

44144765

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,5-Dioxaspiro[5.5]undecane-3,3-dicarboxylic acid, 3,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester (CHEM009337)

Structure for CHEM009337: 1,5-Dioxaspiro[5.5]undecane-3,3-dicarboxylic acid, 3,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester