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Record Information
Version1.0
Created at2022-09-05 21:40:39 UTC
Updated at2022-09-05 21:40:39 UTC
NP-MRD IDNP0220381
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-2,7-dihydroxy-2-methyl-4-[(1e)-prop-1-en-1-yl]-1-benzofuran-3-one
Description(2R)-2,7-dihydroxy-2-methyl-4-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (2r)-2,7-dihydroxy-2-methyl-4-[(1e)-prop-1-en-1-yl]-1-benzofuran-3-one is found in Arthropsis truncata. Based on a literature review very few articles have been published on (2R)-2,7-dihydroxy-2-methyl-4-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H12O4
Average Mass220.2240 Da
Monoisotopic Mass220.07356 Da
IUPAC Name(2R)-2,7-dihydroxy-2-methyl-4-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-one
Traditional Name(2R)-2,7-dihydroxy-2-methyl-4-[(1E)-prop-1-en-1-yl]-1-benzofuran-3-one
CAS Registry NumberNot Available
SMILES
C\C=C\C1=CC=C(O)C2=C1C(=O)[C@](C)(O)O2
InChI Identifier
InChI=1S/C12H12O4/c1-3-4-7-5-6-8(13)10-9(7)11(14)12(2,15)16-10/h3-6,13,15H,1-2H3/b4-3+/t12-/m1/s1
InChI KeySVQLGEIJJVYXML-AAOUONPWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arthropsis truncataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Coumaran
  • Styrene
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Acyloin
  • Ketone
  • Hemiacetal
  • Oxacycle
  • 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
logP2.08ChemAxon
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.91 m³·mol⁻¹ChemAxon
Polarizability22.58 ųChemAxon
Number of Rings2ChemAxon
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 Compound163185721
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]