ContaminantDB: tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:30:42 UTC

Update Date

2016-11-09 01:23:22 UTC

Accession Number

CHEM045616

Identification

Common Name

tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tert-butyl 2-[(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]decan-7-yl]acetic acid	Generator

Chemical Formula

C₁₆H₂₅NO₄

Average Molecular Mass

295.379 g/mol

Monoisotopic Mass

295.178 g/mol

CAS Registry Number

Not Available

IUPAC Name

tert-butyl 2-[(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]decan-7-yl]acetate

Traditional Name

tert-butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]decan-7-yl]acetate

SMILES

[H][C@@]1(CC#N)C[C@]([H])(CC(=O)OC(C)(C)C)OC2(CCCC2)O1

InChI Identifier

InChI=1S/C16H25NO4/c1-15(2,3)21-14(18)11-13-10-12(6-9-17)19-16(20-13)7-4-5-8-16/h12-13H,4-8,10-11H2,1-3H3/t12-,13-/m1/s1

InChI Key

JAWWSVNBVLYZPU-CHWSQXEVSA-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
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
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	0.15 g/L	ALOGPS
logP	2.32	ALOGPS
logP	2.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.22 m³·mol⁻¹	ChemAxon
Polarizability	32.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0hkm-9630000000-28f66d7ba82b2b0e48b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9300000000-d7991f9ab48087d42c89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9000000000-1d52dcad50c83b9af601	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-9440000000-a5e167111848084403da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-9420000000-61c5c06843e6c37c86bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-9000000000-693193d75d30d9b7cd63	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

44249256

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

tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate (CHEM045616)

Structure for CHEM045616: tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate