(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol (CED0187517)

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:51 UTC

Update Date

2026-03-26 23:01:54 UTC

Accession Number

CHEM044708

Identification

Common Name

(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol

Class

Small Molecule

Description

(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 577.02 g/mol, (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol is a heavy molecule. It has the chemical formula C29H33ClO10. This compound has been found in or released from one recorded source, which is drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3,4,5-Tris(acetyloxy)-6-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₉H₃₃ClO₁₀

Average Molecular Mass

577.020 g/mol

Monoisotopic Mass

576.176 g/mol

CAS Registry Number

461432-25-7

IUPAC Name

[3,4,5-tris(acetyloxy)-6-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}oxan-2-yl]methyl acetate

Traditional Name

[3,4,5-tris(acetyloxy)-6-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}oxan-2-yl]methyl acetate

SMILES

CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3

InChI Key

DKOQYKRDCDCNOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Diphenylmethane
Tetracarboxylic acid or derivatives
C-glycosyl compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Benzenoid
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Monosaccharide
Oxane
Carboxylic acid ester
Dialkyl ether
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organochloride
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.64	ALOGPS
logP	3.88	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	141.54 m³·mol⁻¹	ChemAxon
Polarizability	58.8 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00n0-0200290000-2d18cfa6101b35287e76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05p6-1200980000-f79166ec0e08221b5448	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-4851930000-91dcd04b4e3de7a5c555	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a7i-6000090000-e0d3df52489586db8bd7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9101120000-945dbfffc955cec2e94e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9001210000-0694046023bbfe4f5056	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1655.0	Log mg/kg	[930:2900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium/glucose cotransporter 2	P31639	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Sodium/glucose cotransporter 1	P13866	Humans	Predicted (SEA)	2.33548
Click to view 3D structure	Sodium/glucose cotransporter 2	Q923I7	Mus musculus	Predicted (SEA)	1.01204
Click to view 3D structure	Sodium/myo-inositol cotransporter 2	Q8WWX8	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Sodium/glucose cotransporter 2	P53792	Rattus norvegicus	Predicted (SEA)	4.43741
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	464.059
Click to view 3D structure	Anthrax toxin receptor 2	P58335	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Leukotriene C4 synthase	A6XA80	Cavia porcellus	Predicted (SEA)	1.55698
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1159.72
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	956.378
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	425.602
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1053.07
Click to view 3D structure	Sphingosine 1-phosphate receptor 5	Q9H228	Humans	Predicted (SEA)	281.269
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	682.426
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	520.811
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	2331.9
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	381.305
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	2629.36
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	3374.3
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	516.296
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	3158.34
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	2111.19
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	3670.12
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3996.7
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	3204.27