ChemFOnt: Showing chemical card for 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid (CFc000233106)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:51 UTC

Chemfont ID

CFc000233106

Molecule Identification

Common Name

4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid

Definition

4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid, also known as irfi 042, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoate	Generator
4-[[2-(2-Acetylsulphanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoate	Generator
4-[[2-(2-Acetylsulphanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid	Generator
IRFI 042	HMDB

Chemical Formula

C₁₉H₂₄O₆S

Average Molecular Weight

380.46

Monoisotopic Molecular Weight

380.129359667

IUPAC Name

4-({2-[2-(acetylsulfanyl)ethyl]-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl}oxy)-4-oxobutanoic acid

Traditional Name

4-({2-[2-(acetylsulfanyl)ethyl]-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl}oxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)SCCC1CC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C19H24O6S/c1-10-11(2)19-15(9-14(24-19)7-8-26-13(4)20)12(3)18(10)25-17(23)6-5-16(21)22/h14H,5-9H2,1-4H3,(H,21,22)

InChI Key

PWUJEBPWCPKPRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Coumaran
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.35	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	99.3 m³·mol⁻¹	ChemAxon
Polarizability	40.76 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

HMDB0253580

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7996974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9821225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid (CFc000233106)

MOL for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D MOL for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D SDF for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D-SDF for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

PDB for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D PDB for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

SMILES for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

INCHI for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

Structure for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)

3D Structure for CFc000233106 (4-[[2-(2-Acetylsulfanylethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-4-oxobutanoic acid)