ChemFOnt: Showing chemical card for [2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid (CFc000157131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:36 UTC

Chemfont ID

CFc000157131

Molecule Identification

Common Name

[2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid

Definition

[2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on [2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2,6-Dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonate	Generator
[2,6-Dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulphonate	Generator
[2,6-Dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₄O₁₃S

Average Molecular Weight

516.47

Monoisotopic Molecular Weight

516.093762007

IUPAC Name

[2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid

Traditional Name

[2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(OS(O)(=O)=O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O

InChI Identifier

InChI=1S/C21H24O13S/c22-13-8-12(9-14(23)19(13)34-35(28,29)30)20(27)32-10-15-16(24)17(25)18(26)21(33-15)31-7-6-11-4-2-1-3-5-11/h1-5,8-9,15-18,21-26H,6-7,10H2,(H,28,29,30)

InChI Key

PTYDDXKHVZFUKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Hexose monosaccharide
Gallic acid or derivatives
M-hydroxybenzoic acid ester
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Arylsulfate
Benzoate ester
Phenoxy compound
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.5 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-0.071	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.8 m³·mol⁻¹	ChemAxon
Polarizability	48.44 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

HMDB0176723

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 [2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid (CFc000157131)

MOL for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

PDB for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

SMILES for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

INCHI for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

Structure for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000157131 ([2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}carbonyl)phenyl]oxidanesulfonic acid)