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Showing Compound 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one (FDB018561)

Record Information
Version1.0
Creation date2010-04-08 22:13:47 UTC
Update date2019-11-26 03:16:20 UTC
Primary IDFDB018561
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one
Description7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one has been detected, but not quantified in, citrus. This could make 7-[(6-hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one.
CAS Number118584-19-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.46ALOGPS
logP3.47ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)18.1ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.38 m³·mol⁻¹ChemAxon
Polarizability35.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H22O4
IUPAC name7-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-2H-chromen-2-one
InChI IdentifierInChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+
InChI KeyOWAQHJLCKMIPKB-GXDHUFHOSA-N
Isomeric SMILESC\C(CCC(O)C(C)=C)=C/COC1=CC2=C(C=CC(=O)O2)C=C1
Average Molecular Weight314.3756
Monoisotopic Molecular Weight314.151809192
Classification
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Fatty alcohol
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-7290000000-bc0db0fc3c4c8bb59fe5Spectrum
Predicted GC-MS7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dm-9555000000-7a39b161ac95730ae56eSpectrum
Predicted GC-MS7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0494000000-64aed51b8fefedfd9efb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hmt-6961000000-8df44c9c421f8282e17b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-9510000000-ae55f380832b543028902016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0449000000-7a46b00e298db70c59a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0921000000-4060bc58415ab9c24c5c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-6824305e563318e003a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0493000000-a2f8929bb95e72fc9bba2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-1980000000-70b92b1d7320eb6aeeb92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-5950000000-5da8f66ccad9ce83ff3c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0932000000-f1756a550184aab3f6ab2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-23227685fa997a9b7c422021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-0900000000-9b580b5b88a82878ed972021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39063
CRC / DFC (Dictionary of Food Compounds) IDHFS51-H:LLP58-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00019896
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