ChemFOnt: Showing chemical card for 6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145892)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:05 UTC

Chemfont ID

CFc000145892

Molecule Identification

Common Name

6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Based on a literature review very few articles have been published on 6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(1-Cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₀H₁₅NO₇

Average Molecular Weight

261.23

Monoisotopic Molecular Weight

261.084851827

IUPAC Name

6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(OC1OC(C(O)C(O)C1O)C(O)=O)C#N

InChI Identifier

InChI=1S/C10H15NO7/c1-10(2,3-11)18-9-6(14)4(12)5(13)7(17-9)8(15)16/h4-7,9,12-14H,1-2H3,(H,15,16)

InChI Key

IYYGQQFMSVUKPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Nitrile
Carbonitrile
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	60.9 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.4	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.81 m³·mol⁻¹	ChemAxon
Polarizability	24.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165484

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145892)

MOL for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000145892 (6-(1-cyano-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)