ChemFOnt: Showing chemical card for {[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid (CFc000130851)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:35 UTC

Chemfont ID

CFc000130851

Molecule Identification

Common Name

{[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid

Definition

{[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on {[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonate	Generator
{[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulphonate	Generator
{[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulphonic acid	Generator

Chemical Formula

C₂₁H₂₄O₁₀S

Average Molecular Weight

468.47

Monoisotopic Molecular Weight

468.109018147

IUPAC Name

{[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid

Traditional Name

[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(COS(O)(=O)=O)=C1O

InChI Identifier

InChI=1S/C21H24O10S/c1-11(2)4-5-15-18(31-21(26)19-12(3)6-14(23)8-17(19)24)7-13(9-22)16(20(15)25)10-30-32(27,28)29/h4,6-8,22-25H,5,9-10H2,1-3H3,(H,27,28,29)

InChI Key

XTDFVJXSRJBBMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Benzyl alcohol
M-cresol
Resorcinol
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic alcohol
Organooxygen compound
Organic oxide
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.71	ALOGPS
logP	2.18	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.71 m³·mol⁻¹	ChemAxon
Polarizability	46.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0150442

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-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid (CFc000130851)

MOL for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D MOL for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D SDF for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D-SDF for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

PDB for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D PDB for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

SMILES for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

INCHI for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

Structure for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D Structure for CFc000130851 ({[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)