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Record Information
Version2.0
Created at2022-09-09 23:36:56 UTC
Updated at2022-09-09 23:36:56 UTC
NP-MRD IDNP0292195
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-6-[(acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoate
Description6-[(Acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]Tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (2e)-6-[(acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoate is found in Polydora poskeana. 6-[(Acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]Tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
6-[(Acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0,]tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoic acidGenerator
6-[(Acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoic acidGenerator
Chemical FormulaC22H24O8
Average Mass416.4260 Da
Monoisotopic Mass416.14712 Da
IUPAC Name6-[(acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoate
Traditional Name6-[(acetyloxy)methyl]-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6,11-trien-8-yl 3-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CC1CC(OC(=O)C=C(C)C)C2=C(COC(C)=O)C(=O)O\C2=C\C2(C)OC1=CC2=O
InChI Identifier
InChI=1S/C22H24O8/c1-11(2)6-19(25)28-16-7-12(3)15-8-18(24)22(5,30-15)9-17-20(16)14(21(26)29-17)10-27-13(4)23/h6,8-9,12,16H,7,10H2,1-5H3/b17-9+
InChI KeyYTEYHONRQJVJGB-RQZCQDPDSA-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
Vernonia poskeanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • 2-furanone
  • Fatty acyl
  • 3-furanone
  • Dihydrofuran
  • Enol ester
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • 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
logP2.13ALOGPS
logP2.24ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.52 m³·mol⁻¹ChemAxon
Polarizability42.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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]