ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) (CED0098565)

Record Information
Version1.0
Creation Date2016-06-03 12:20:31 UTC
Update Date2026-03-26 21:38:54 UTC
Accession NumberCHEM044520
Identification
Common Nameß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)
ClassSmall Molecule
Description
ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) is an organic compound with the chemical formula C16H22O7S and an average molecular weight of 358.41 g/mol. ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in 19 recorded sources across several sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and general drinking water. In aquatic systems and sediments, it occurs in freshwater, seawater, surface water, and groundwater. Its presence in wastewater, sanitation, and biosolids includes mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it is found in agriculture and land management via irrigation water, and in marine, shipping, and aquaculture sectors within bilge water and ballast water. The compound is also associated with appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. Recorded routes of exposure for this substance include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
Methyl 2,3-O-(1-methylethylidene)-5-O-[(4-methylphenyl)sulphonyl]pentofuranosideGenerator
{6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-D][1,3]dioxol-4-yl}methyl 4-methylbenzene-1-sulfonic acidGenerator
{6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-D][1,3]dioxol-4-yl}methyl 4-methylbenzene-1-sulphonateGenerator
{6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-D][1,3]dioxol-4-yl}methyl 4-methylbenzene-1-sulphonic acidGenerator
Chemical FormulaC16H22O7S
Average Molecular Mass358.410 g/mol
Monoisotopic Mass358.109 g/mol
CAS Registry Number4137-56-8
IUPAC Name{6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methyl 4-methylbenzene-1-sulfonate
Traditional Name{6-methoxy-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl}methyl 4-methylbenzenesulfonate
SMILESCOC1OC(COS(=O)(=O)C2=CC=C(C)C=C2)C2OC(C)(C)OC12
InChI IdentifierInChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3
InChI KeyIAPMZKRZMYQZSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonate esters
Alternative Parents
Substituents
  • Benzenesulfonate ester
  • P-methylbenzenesulfonate
  • Tosyl compound
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Ketal
  • Toluene
  • Monosaccharide
  • Organosulfonic acid ester
  • Meta-dioxolane
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Tetrahydrofuran
  • Sulfonyl
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP1.98ALOGPS
logP2.61ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.86 m³·mol⁻¹ChemAxon
Polarizability36.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0209000000-5d99cc057909451c1f02Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-6902000000-8330ba27fca47b4a09e1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-9100000000-44c522b24b10936a542aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0109000000-cafe48d02f104eb94c52Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-1905000000-a3e4eb482afad4e32162Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9710000000-ef63a465e7a840f7a068Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3774.0Log mg/kg[2100:6700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAlpha-glucosidase MAL12P53341Saccharomyces cerevisiae S288cPredicted (SEA)0.0778492
26S proteasome non-ATPase regulatory subunit 10 structureClick to view 3D structure26S proteasome non-ATPase regulatory subunit 10O75832HumansPredicted (SEA)7.16213
Click to view 3D structureCarbonic anhydrase 2P27139Rattus norvegicusPredicted (SEA)0.155698
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)890.906
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)795.93
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1155.2
Click to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)12.923
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)595.702
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)525.404
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)598.583
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)426.614
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1351.0
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)667.713
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)1424.64
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)36.4334
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)651.053
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)2050.47
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)1994.19
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)1668.08
Gap junction alpha-1 protein structureClick to view 3D structureGap junction alpha-1 proteinP17302HumansPredicted (SEA)4.51525
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)1284.98
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)129.775
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)140.985
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)128.373
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)283.605
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID236623
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References