Back to Compounds

Showing Compound Furapiole (FDB014877)

Record Information
Version1.0
Creation date2010-04-08 22:11:31 UTC
Update date2019-11-26 03:10:52 UTC
Primary IDFDB014877
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFurapiole
DescriptionFurapiole belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Furapiole has been detected, but not quantified in, herbs and spices. This could make furapiole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Furapiole.
CAS Number70874-90-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.41 g/LALOGPS
logP1.83ALOGPS
logP1.74ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.48 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O4
IUPAC name8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene
InChI IdentifierInChI=1S/C11H12O4/c1-6-3-7-4-8-10(14-5-13-8)11(12-2)9(7)15-6/h4,6H,3,5H2,1-2H3
InChI KeyQHNWPNSDEURBAD-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2OC(C)CC2=CC2=C1OCO2
Average Molecular Weight208.2106
Monoisotopic Molecular Weight208.073558872
Classification
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Coumaran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFurapiole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-2910000000-18dbd35ebba31505f1cfSpectrum
Predicted GC-MSFurapiole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-cc335c2c91b4e52be4452016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0940000000-6d26b548a4ae4194f35e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fs9-0900000000-2203342d2812dca591e22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-c8fd021d862b709008882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0790000000-221eb02b949efc8a9a502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mo-1900000000-d6e154ebde2bac9b705a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-f1b9a89f9653fb07743a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-901e606f92ade89296332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-2900000000-5dfd95ccf8887aa59ab22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-01af25d4eb5cb12278e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0290000000-745e421787597d56ae3d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gl-9810000000-2d12dce998b81c8a5d2e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID137441
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID156052
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36055
CRC / DFC (Dictionary of Food Compounds) IDJWX74-A:JWX74-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference