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Showing Compound 5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone (FDB021252)

Record Information
Version1.0
Creation date2010-04-08 22:15:34 UTC
Update date2018-05-29 01:50:18 UTC
Primary IDFDB021252
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone
Description5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone.
CAS Number162287-97-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.24ALOGPS
logP1.9ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.86ChemAxon
pKa (Strongest Basic)0.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability29.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H17NO4
IUPAC name5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
InChI IdentifierInChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+
InChI KeyFQWVFPQMOJOLSZ-ONEGZZNKSA-N
Isomeric SMILESCC1(C)CC(=O)C2=C(O1)C=CC(C(=O)\C=C\CO)=C2N
Average Molecular Weight275.2998
Monoisotopic Molecular Weight275.115758037
Classification
Description Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Vinylogous amide
  • Ketone
  • Ether
  • Oxacycle
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-1190000000-4d77bfe7d832595c0614Spectrum
Predicted GC-MS5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00gi-9243000000-3d5d368291fcd17faa60Spectrum
Predicted GC-MS5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1090000000-fd5305d8ddcc473809c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-3090000000-be2f6a250733144747a32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9220000000-11849690e678f4daa60c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-7ba0128ecf797a8c53382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-2290000000-3eb237bd9eaf7517116c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-6920000000-cd62c03d8a4bb2a9acbb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0090000000-49a1a8577078e46f51042021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0980000000-064aed188f6606536a4a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-1950000000-21926900970b3507a8822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-e44492a9d92cb07b078d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00o3-0190000000-2bb5427a7075f99aa06f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-1920000000-cf0cb04775a97399b9982021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777559
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 IDHMDB41329
CRC / DFC (Dictionary of Food Compounds) IDGQS68-F:NNV95-E
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