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Record Information
Version2.0
Created at2022-09-12 00:57:29 UTC
Updated at2022-09-12 00:57:29 UTC
NP-MRD IDNP0322273
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-8-one
Description6-Hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-3,4,5-trimethyl-4,8-dihydro-3H-2-benzopyran-8-one belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-8-one is found in Penicillium citrinum. Based on a literature review very few articles have been published on 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-3,4,5-trimethyl-4,8-dihydro-3H-2-benzopyran-8-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H22O6
Average Mass358.3900 Da
Monoisotopic Mass358.14164 Da
IUPAC Name6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-3,4,5-trimethyl-4,8-dihydro-3H-2-benzopyran-8-one
Traditional Name6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-8-one
CAS Registry NumberNot Available
SMILES
CC1OC=C2C(=O)C(CC3=C(O)C(C)=C(C)OC3=O)=C(O)C(C)=C2C1C
InChI Identifier
InChI=1S/C20H22O6/c1-8-11(4)25-7-15-16(8)10(3)18(22)13(19(15)23)6-14-17(21)9(2)12(5)26-20(14)24/h7-8,11,21-22H,6H2,1-5H3
InChI KeyQVWPVQXEWODGHP-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
Penicillium citrinumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub ClassNot Available
Direct ParentBenzopyrans
Alternative Parents
Substituents
  • Benzopyran
  • Pyranone
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Vinylogous acid
  • Lactone
  • Ketone
  • Oxacycle
  • Enol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP1.9ChemAxon
pKa (Strongest Acidic)5.77ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity99.58 m³·mol⁻¹ChemAxon
Polarizability37.21 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 Compound162815537
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]