Showing Compound Card for 5-Hydroxy-7-n-pentyl-2H-methyl-6-n-Pentylbenzofuran (CDB006069)

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Record Information
Version1.0
Created at2020-04-27 17:26:16 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006069
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Hydroxy-7-n-pentyl-2H-methyl-6-n-Pentylbenzofuran
Description5-Hydroxy-7-n-pentyl-2H-3-methyl-6-n-Pentylbenzofuran, also known as 3-Methyl-6,7-dipentyl-2,3-dihydro-1-benzofuran, is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-6,7-dipentyl-2,3-dihydro-1-benzofuran is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H30O
Average Molecular Weight274.45
Monoisotopic Molecular Weight274.2297
IUPAC Name3-methyl-6,7-dipentyl-2,3-dihydro-1-benzofuran
Traditional Name3-methyl-6,7-dipentyl-2,3-dihydro-1-benzofuran
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(CCCCC)C2=C(C=C1)C(C)CO2
InChI Identifier
InChI=1S/C19H30O/c1-4-6-8-10-16-12-13-17-15(3)14-20-19(17)18(16)11-9-7-5-2/h12-13,15H,4-11,14H2,1-3H3
InChI KeyDPNAKERGBGGERD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP7.08ALOGPS
logP6.8ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity87.19 m³·mol⁻¹ChemAxon
Polarizability35.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available