ChemFOnt: Showing chemical card for 6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149380)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:09 UTC

Chemfont ID

CFc000149380

Molecule Identification

Common Name

6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(2-Chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₁₉ClO₈

Average Molecular Weight

410.8

Monoisotopic Molecular Weight

410.0768453

IUPAC Name

6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(/[H])C#CC#CC#CC1OC1C(CCl)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C19H19ClO8/c1-2-3-4-5-6-7-8-9-11-16(26-11)12(10-20)27-19-15(23)13(21)14(22)17(28-19)18(24)25/h2-3,11-17,19,21-23H,10H2,1H3,(H,24,25)/b3-2-

InChI Key

JIRRBNKVOKOJJR-IHWYPQMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alkyl halide
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Alkyl chloride
Organochloride
Organohalogen compound
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	0.031 g/L	ALOGPS
logP	2.4	ALOGPS
logP	1.2	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	98.5 m³·mol⁻¹	ChemAxon
Polarizability	40 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0168972

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-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149380)

MOL for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000149380 (6-(2-chloro-1-{3-[(7Z)-non-7-en-1,3,5-triyn-1-yl]oxiran-2-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)