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Record Information
Version2.0
Created at2022-09-07 23:37:22 UTC
Updated at2022-09-07 23:37:22 UTC
NP-MRD IDNP0258254
Secondary Accession NumbersNone
Natural Product Identification
Common Name{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid
Description2-{5,5,9,11-Tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]Hexadecan-13-ylidene}acetic acid belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. {5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid is found in Acritopappus confertus. Based on a literature review very few articles have been published on 2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]Hexadecan-13-ylidene}acetic acid.
Structure
Thumb
Synonyms
ValueSource
2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0,.0,]hexadecan-13-ylidene}acetateGenerator
Chemical FormulaC20H28O5
Average Mass348.4390 Da
Monoisotopic Mass348.19367 Da
IUPAC Name2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0^{1,10}.0^{4,9}]hexadecan-13-ylidene}acetic acid
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1CC(=CC(O)=O)C2OC3(CC(=O)C4C(C)(C)CCCC4(C)C13)O2
InChI Identifier
InChI=1S/C20H28O5/c1-11-8-12(9-14(22)23)17-24-20(25-17)10-13(21)16-18(2,3)6-5-7-19(16,4)15(11)20/h9,11,15-17H,5-8,10H2,1-4H3,(H,22,23)
InChI KeyIZFWOIUEWBPLPY-UHFFFAOYSA-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
Acritopappus confertusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Ketone
  • 1,3-dioxetane
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP4.13ChemAxon
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.56 m³·mol⁻¹ChemAxon
Polarizability37.94 ųChemAxon
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 Compound162875657
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]