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Record Information
Version1.0
Created at2022-09-05 20:31:27 UTC
Updated at2022-09-05 20:31:27 UTC
NP-MRD IDNP0219512
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(3e)-octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,8-diene-7-carboxylic acid
Description2-[(3E)-octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]Trideca-4,8-diene-7-carboxylic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 2-[(3e)-octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,8-diene-7-carboxylic acid is found in Beilschmiedia erythrophloia. 2-[(3E)-octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]Trideca-4,8-diene-7-carboxylic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-[(3E)-Octa-3,5-dien-1-yl]tetracyclo[8.2.1.0,.0,]trideca-4,8-diene-7-carboxylateGenerator
2-[(3E)-Octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,8-diene-7-carboxylateGenerator
Chemical FormulaC22H28O2
Average Mass324.4640 Da
Monoisotopic Mass324.20893 Da
IUPAC Name2-[(3E)-octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,8-diene-7-carboxylic acid
Traditional Name2-[(3E)-octa-3,5-dien-1-yl]tetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,8-diene-7-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC=C\C=C\CCC1C2CC3C=CC(C4C=CC1C2C34)C(O)=O
InChI Identifier
InChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-15-16-11-12-17-18(22(23)24)10-9-14-13-19(15)21(16)20(14)17/h3-6,9-12,14-21H,2,7-8,13H2,1H3,(H,23,24)/b4-3?,6-5+
InChI KeyIASCUFOSNJQPHV-DSSYRYGXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Beilschmiedia erythrophloiaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP4.21ALOGPS
logP4.62ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity101.55 m³·mol⁻¹ChemAxon
Polarizability38.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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]