3,5,6-tri-O-.benzyl-1,2-O-isopropylidene-α-D-glucofuranose (CHEM045518)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:23:12 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045518
Identification
Common Name3,5,6-tri-O-.benzyl-1,2-O-isopropylidene-α-D-glucofuranose
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC30H34O6
Average Molecular Mass490.596 g/mol
Monoisotopic Mass490.236 g/mol
CAS Registry Number53928-30-6
IUPAC Name(3aR,5R,6S,6aR)-6-(benzyloxy)-5-[(1R)-1,2-bis(benzyloxy)ethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxole
Traditional Name(3aR,5R,6S,6aR)-6-(benzyloxy)-5-[(1R)-1,2-bis(benzyloxy)ethyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxole
SMILES[H][C@](COCC1=CC=CC=C1)(OCC1=CC=CC=C1)[C@@]1([H])O[C@]2([H])OC(C)(C)O[C@]2([H])[C@@]1([H])OCC1=CC=CC=C1
InChI IdentifierInChI=1S/C30H34O6/c1-30(2)35-28-27(33-20-24-16-10-5-11-17-24)26(34-29(28)36-30)25(32-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28-,29-/m1/s1
InChI KeyRNPMTPOOMRPILB-XYPQWYOHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Ketal
  • Monosaccharide
  • Tetrahydrofuran
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.0011 g/LALOGPS
logP4.45ALOGPS
logP5.87ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity136.22 m³·mol⁻¹ChemAxon
Polarizability54.37 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-6024900000-600c2e79519e95de0fe2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9325300000-c5117add0941fc86b8eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9301000000-0bd6f3f639e4caf78f50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0361900000-73e1ae0dfc81e9501c78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-055r-3966800000-2d39c86bd3378b3a263fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-5910000000-8e1e4d5837e42939bc69Spectrum
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 ID104646
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available