ChemFOnt: Showing chemical card for 6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000162402)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:52:25 UTC

Chemfont ID

CFc000162402

Molecule Identification

Common Name

6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-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-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₅NO₁₂

Average Molecular Weight

471.415

Monoisotopic Molecular Weight

471.137675249

IUPAC Name

6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COC2OC(C(O)C(O)C2O)C(O)=O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O

InChI Identifier

InChI=1S/C20H25NO12/c21-6-9(8-4-2-1-3-5-8)31-20-16(27)12(23)11(22)10(32-20)7-30-19-15(26)13(24)14(25)17(33-19)18(28)29/h1-5,9-17,19-20,22-27H,7H2,(H,28,29)

InChI Key

RCLTVOKWHZOUMQ-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
Disaccharide
O-glycosyl compound
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Pyran
Oxane
Secondary alcohol
Polyol
Acetal
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	17 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.38 m³·mol⁻¹	ChemAxon
Polarizability	44.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0181994

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-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000162402)

MOL for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000162402 (6-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)