ChemFOnt: Showing chemical card for {4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid (CFc000146786)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:35 UTC

Chemfont ID

CFc000146786

Molecule Identification

Common Name

{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid

Definition

{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Based on a literature review very few articles have been published on {4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonate	Generator
{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulphonate	Generator
{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₀O₁₇S

Average Molecular Weight

564.42

Monoisotopic Molecular Weight

564.042120358

IUPAC Name

{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid

Traditional Name

{4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OS(O)(=O)=O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C20H20O17S/c21-9-1-7(2-10(22)14(9)25)17(27)34-5-13-16(37-38(31,32)33)20(30,19(29)36-13)6-35-18(28)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-26,29-30H,5-6H2,(H,31,32,33)

InChI Key

LVYVMEICBTWUPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Pentose monosaccharide
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Monosaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	5.86 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.16	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.66 m³·mol⁻¹	ChemAxon
Polarizability	49.97 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

HMDB0166378

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 {4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid (CFc000146786)

MOL for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

PDB for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

SMILES for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

INCHI for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

Structure for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000146786 ({4,5-dihydroxy-2,4-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl}oxidanesulfonic acid)