ChemFOnt: Showing chemical card for 6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000147295)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:27 UTC

Chemfont ID

CFc000147295

Molecule Identification

Common Name

6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Based on a literature review very few articles have been published on 6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(3,5-Dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₄H₁₆O₁₁

Average Molecular Weight

360.271

Monoisotopic Molecular Weight

360.069261335

IUPAC Name

6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C14H16O11/c1-23-10-5(15)2-4(3-6(10)16)13(22)25-14-9(19)7(17)8(18)11(24-14)12(20)21/h2-3,7-9,11,14-19H,1H3,(H,20,21)

InChI Key

HYCBUBYLSZTDJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Anisole
Phenol ether
Methoxybenzene
Resorcinol
Benzoyl
Phenoxy compound
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	14.1 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-0.88	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.04 m³·mol⁻¹	ChemAxon
Polarizability	32.81 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

HMDB0166887

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-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000147295)

MOL for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000147295 (6-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)