ChemFOnt: Showing chemical card for 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid (CFc000237036)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:04 UTC

Chemfont ID

CFc000237036

Molecule Identification

Common Name

2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid

Definition

2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on 2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetate	Generator
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetate	Generator
+-(3R,5S)-3-carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid	MeSH

Chemical Formula

C₁₈H₂₂Cl₂O₅

Average Molecular Weight

389.27

Monoisotopic Molecular Weight

388.0844292

IUPAC Name

2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid

Traditional Name

{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1(O)CC(CCCCCCC2=C(Cl)C=C(Cl)C=C2)OC1=O

InChI Identifier

InChI=1S/C18H22Cl2O5/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14-10-18(24,11-16(21)22)17(23)25-14/h7-9,14,24H,1-6,10-11H2,(H,21,22)

InChI Key

YTRNLFYTHYWDAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tertiary alcohol
Oxolane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organochloride
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0021 g/L	ALOGPS
logP	4.33	ALOGPS
logP	4.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.16 m³·mol⁻¹	ChemAxon
Polarizability	39.6 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

HMDB0257512

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14219252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19387341

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid (CFc000237036)

MOL for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D MOL for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D SDF for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D-SDF for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

PDB for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D PDB for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

SMILES for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

INCHI for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

Structure for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D Structure for CFc000237036 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)