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Record Information
Version2.0
Created at2022-09-11 23:46:28 UTC
Updated at2022-09-11 23:46:28 UTC
NP-MRD IDNP0321523
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2h,3h-[1,4]dioxino[2,3-g]chromen-7-one
Description2-(3-Hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one belongs to the class of organic compounds known as p-dioxolo[2,3-g]coumarins. These are organic aromatic compounds that contain a p-dioxole ring that is linearly fused to the benzene ring of a coumarin. 2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2h,3h-[1,4]dioxino[2,3-g]chromen-7-one is found in Cassinia uncata and Ozothamnus diosmifolius. 2-(3-Hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H14O6
Average Mass290.2710 Da
Monoisotopic Mass290.07904 Da
IUPAC Name2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one
Traditional Name2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H-[1,4]dioxino[2,3-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
COC1=C2OC(COC2=CC2=C1C=CC(=O)O2)C(=C)CO
InChI Identifier
InChI=1S/C15H14O6/c1-8(6-16)12-7-19-11-5-10-9(3-4-13(17)20-10)14(18-2)15(11)21-12/h3-5,12,16H,1,6-7H2,2H3
InChI KeyIXDSYCIVSAULRQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cassinia uncataLOTUS Database
Ozothamnus diosmifoliusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-dioxolo[2,3-g]coumarins. These are organic aromatic compounds that contain a p-dioxole ring that is linearly fused to the benzene ring of a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub Classp-Dioxolo[2,3-g]coumarins
Direct Parentp-Dioxolo[2,3-g]coumarins
Alternative Parents
Substituents
  • P-dioxolo[2,3-g]coumarin
  • Benzo-1,4-dioxane
  • Benzodioxane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Para-dioxin
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.15ALOGPS
logP0.89ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.86 m³·mol⁻¹ChemAxon
Polarizability28.77 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14191315
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]