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Record Information
Version2.0
Created at2022-09-06 23:02:47 UTC
Updated at2022-09-06 23:02:47 UTC
NP-MRD IDNP0239443
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol
Description(+)-3-(2,3-Dibromo-4,5-dihydroxyphenyl)-4-bromo-5,6-dihydroxy-1,3-dihydroisobenzofuran belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring (+)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-4-bromo-5,6-dihydroxy-1,3-dihydroisobenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H9Br3O5
Average Mass496.9330 Da
Monoisotopic Mass493.80001 Da
IUPAC Name7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol
Traditional Name7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C(OC2)C2=CC(O)=C(O)C(Br)=C2Br)C(Br)=C1O
InChI Identifier
InChI=1S/C14H9Br3O5/c15-9-5(2-7(19)13(21)11(9)17)14-8-4(3-22-14)1-6(18)12(20)10(8)16/h1-2,14,18-21H,3H2
InChI KeyVPLSCECMILOJAG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassNot Available
Direct ParentIsocoumarans
Alternative Parents
Substituents
  • Isocoumaran
  • Catechol
  • 4-halophenol
  • 3-halophenol
  • 2-halophenol
  • 3-bromophenol
  • 2-bromophenol
  • 4-bromophenol
  • Bromobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Phenol
  • Benzenoid
  • Aryl halide
  • Aryl bromide
  • Monocyclic benzene moiety
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organohalogen compound
  • Organobromide
  • Organooxygen compound
  • 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
logP4.25ALOGPS
logP4.48ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.38ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.25 m³·mol⁻¹ChemAxon
Polarizability34.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound11340945
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]