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Record Information
Version2.0
Created at2022-04-28 22:45:32 UTC
Updated at2022-04-28 22:45:32 UTC
NP-MRD IDNP0077625
Secondary Accession NumbersNone
Natural Product Identification
Common NameHierridin B
Description2,4-Dimethoxy-6-pentadecylphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Hierridin B is found in Phormidium ectocarpi. 2,4-Dimethoxy-6-pentadecylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H40O3
Average Mass364.5700 Da
Monoisotopic Mass364.29775 Da
IUPAC Name2,4-dimethoxy-6-pentadecylphenol
Traditional Name2,4-dimethoxy-6-pentadecylphenol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC1=CC(OC)=CC(OC)=C1O
InChI Identifier
InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h18-19,24H,4-17H2,1-3H3
InChI KeyVNEAIGHVYDWTTQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phormidium ectocarpi-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • 4-alkoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP8.43ALOGPS
logP8.09ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)10.71ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity110.42 m³·mol⁻¹ChemAxon
Polarizability47.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 Compound10021709
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available