(S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran (CHEM024489)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:44:01 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024489
Identification
Common Name(S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran
ClassSmall Molecule
Description(S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran is found in fats and oils. (S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran is a constituent of Madia sativa (Chile tarweed)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H14O4
Average Molecular Mass234.248 g/mol
Monoisotopic Mass234.089 g/mol
CAS Registry Number83218-05-7
IUPAC Name2-hydroxy-1-[6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one
Traditional Name2-hydroxy-1-[6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=C)C1CC2=CC(C(=O)CO)=C(O)C=C2O1
InChI IdentifierInChI=1S/C13H14O4/c1-7(2)12-4-8-3-9(11(16)6-14)10(15)5-13(8)17-12/h3,5,12,14-15H,1,4,6H2,2H3
InChI KeyDSPWIGNSRMCMGP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Alpha-hydroxy ketone
  • Vinylogous acid
  • Ketone
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • 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 Solubility1.5 g/LALOGPS
logP1.24ALOGPS
logP1.98ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.03 m³·mol⁻¹ChemAxon
Polarizability24.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-5690000000-aa55b689f8d08f6e61fdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0jb9-9854000000-17ce820ed6ce8a881089Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-2af591ca2a2af05a4775Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-9480000000-f2cac873a63d559afe8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-9014f84edf05a5e25a32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1190000000-51f98d6daccc68387d69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc0-7590000000-a558a547364e1333baedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-d1d2a6d4cb8de47a7fb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fsi-0090000000-53a058108b407e42a2dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0890000000-ac38e5e67e60eb2077c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05aj-0900000000-0261fa45133e44eed68aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0090000000-2dd17c7a2e548a3b99f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i29-0690000000-83d4ee70148dcd241715Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j7r-2910000000-d610e2812f47b6e6266fSpectrum
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 IDHMDB0030486
FooDB IDFDB002355
Phenol Explorer IDNot Available
KNApSAcK IDC00054237
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013208
ChEBI ID168100
PubChem Compound ID131751030
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.