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Record Information
Version2.0
Created at2022-09-10 22:10:52 UTC
Updated at2022-09-10 22:10:52 UTC
NP-MRD IDNP0305982
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-hydroxy-7,12-dimethyl-13-(sec-butyl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione
Description13-(Butan-2-yl)-13-hydroxy-7,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]Hexadeca-5,7-diene-4,11-dione belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 13-hydroxy-7,12-dimethyl-13-(sec-butyl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione is found in Eremanthus glomerulatus. 13-(Butan-2-yl)-13-hydroxy-7,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]Hexadeca-5,7-diene-4,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H24O6
Average Mass348.3950 Da
Monoisotopic Mass348.15729 Da
IUPAC Name13-(butan-2-yl)-13-hydroxy-7,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione
Traditional Name13-hydroxy-7,12-dimethyl-13-(sec-butyl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione
CAS Registry NumberNot Available
SMILES
CCC(C)C1(O)OC2CC3OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C23
InChI Identifier
InChI=1S/C19H24O6/c1-5-10(3)19(22)18(4)16-14(24-17(18)21)6-9(2)12-7-11(20)13(23-12)8-15(16)25-19/h6-7,10,13-16,22H,5,8H2,1-4H3
InChI KeyHWPGJJYBUBFFBD-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
Eremanthus glomerulatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurofurans
Sub ClassNot Available
Direct ParentFurofurans
Alternative Parents
Substituents
  • Furofuran
  • 3-furanone
  • Gamma butyrolactone
  • Dihydrofuran
  • Tetrahydrofuran
  • Vinylogous ester
  • Lactone
  • Ketone
  • Hemiacetal
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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
logP1.59ALOGPS
logP2.16ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.16ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.18 m³·mol⁻¹ChemAxon
Polarizability35.18 ųChemAxon
Number of Rings4ChemAxon
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]