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Showing Compound 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one (FDB012120)

Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:13 UTC
Primary IDFDB012120
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one
Description3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-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). 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one has been detected, but not quantified in, herbs and spices. This could make 3-(1,1-dimethyl-2-propenyl)-7,8-dimethoxy-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 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one.
CAS Number30310-54-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.72ALOGPS
logP3.04ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.1 m³·mol⁻¹ChemAxon
Polarizability29.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H18O4
IUPAC name7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
InChI IdentifierInChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3
InChI KeyYSFZHXKUZLVBRX-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C
Average Molecular Weight274.3117
Monoisotopic Molecular Weight274.120509064
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
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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-MS3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6s-1190000000-a567df37d47ad2477dd3Spectrum
Predicted GC-MS3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-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, Positivesplash10-004i-0090000000-0ce4e3e7154a3672563f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-7090000000-94f55fc8a18ebb424b562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9150000000-86ec0023edf8fbeefd812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-d1c644cefb75370bd8a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-0190000000-0b776f49650f21d1f6b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g3-2970000000-0f519ea6c5ce34df0f922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-9ba2fc14dec0ffa21c752021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-651c091aa1d6d0a4e1db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j4i-3590000000-03c415e5b4a5e7ea0a672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-b03c805fc5d67115d2902021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-70c7c26e59fd742f73352021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2890000000-d78dfc102030e4f966882021-09-23View Spectrum
NMRNot Available
ChemSpider ID10294194
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21678648
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33921
CRC / DFC (Dictionary of Food Compounds) IDLMJ87-S:HDJ96-R
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
No data available in table
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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