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Record Information
Version1.0
Created at2022-09-05 23:15:26 UTC
Updated at2022-09-05 23:15:26 UTC
NP-MRD IDNP0221627
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde
Description9-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]Non-2-ene-1,2-dicarbaldehyde belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 9-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde is found in Dictyota dichotoma. 9-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]Non-2-ene-1,2-dicarbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H30O3
Average Mass318.4570 Da
Monoisotopic Mass318.21949 Da
IUPAC Name9-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde
Traditional Name9-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)C1CCC2(C)CC=C(C=O)C1(C=O)C2O
InChI Identifier
InChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-9-11-19(4)10-8-16(12-21)20(17,13-22)18(19)23/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3
InChI KeyQYHLRSIYNSOCOZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dictyota dichotomaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP4.23ALOGPS
logP3.37ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.05ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.3 m³·mol⁻¹ChemAxon
Polarizability36.65 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]