ChemFOnt: Showing chemical card for [1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid (CFc000158025)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:02 UTC

Chemfont ID

CFc000158025

Molecule Identification

Common Name

[1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid

Definition

[1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on [1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1-(3,4-Dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonate	Generator
[1-(3,4-Dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulphonate	Generator
[1-(3,4-Dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulphonic acid	Generator

Chemical Formula

C₁₆H₂₄O₁₂S

Average Molecular Weight

440.42

Monoisotopic Molecular Weight

440.098847387

IUPAC Name

[1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid

Traditional Name

1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(COC1OC(CO)C(O)C(O)C1O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C16H24O12S/c1-24-9-4-3-8(5-10(9)25-2)12(28-29(21,22)23)7-26-16-15(20)14(19)13(18)11(6-17)27-16/h3-5,11-20H,6-7H2,1-2H3,(H,21,22,23)

InChI Key

LLBPGOHFSKPESU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	15 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.17 m³·mol⁻¹	ChemAxon
Polarizability	41.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0177617

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 [1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid (CFc000158025)

MOL for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

3D MOL for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

3D SDF for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

3D-SDF for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

PDB for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

3D PDB for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

SMILES for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

INCHI for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

Structure for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)

3D Structure for CFc000158025 ([1-(3,4-dimethoxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy]sulfonic acid)