ChemFOnt: Showing chemical card for 6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000147094)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:06 UTC

Chemfont ID

CFc000147094

Molecule Identification

Common Name

6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-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-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[3,5-Dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₆Cl₂O₁₁

Average Molecular Weight

443.18

Monoisotopic Molecular Weight

442.0069667

IUPAC Name

6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(O)=C(Cl)C(CO)=C1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C15H16Cl2O11/c1-26-11-4(3(2-18)5(16)7(19)6(11)17)14(25)28-15-10(22)8(20)9(21)12(27-15)13(23)24/h8-10,12,15,18-22H,2H2,1H3,(H,23,24)

InChI Key

YFYIRZDCLSIBSP-UHFFFAOYSA-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
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
2-halophenol
2-chlorophenol
Methoxybenzene
Benzoyl
Phenol ether
1,3-dichlorobenzene
Benzyl alcohol
Anisole
Phenoxy compound
Chlorobenzene
Phenol
Beta-hydroxy acid
Alkyl aryl ether
Halobenzene
Monosaccharide
Oxane
Hydroxy acid
Pyran
Monocyclic benzene moiety
Benzenoid
Aryl halide
Aryl chloride
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Ether
Alcohol
Carbonyl group
Organohalogen compound
Organochloride
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
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	3.85 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-0.14	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.48 m³·mol⁻¹	ChemAxon
Polarizability	38.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0166686

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-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000147094)

MOL for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000147094 (6-[3,5-dichloro-4-hydroxy-2-(hydroxymethyl)-6-methoxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)