ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) (CHEM044520)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:20:31 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044520
Identification
Common Nameß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0209000000-5d99cc057909451c1f02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-6902000000-8330ba27fca47b4a09e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9100000000-44c522b24b10936a542aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0109000000-cafe48d02f104eb94c52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-1905000000-a3e4eb482afad4e32162Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9710000000-ef63a465e7a840f7a068Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ReferencesNot Available