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Record Information
Version2.0
Created at2022-09-12 09:45:46 UTC
Updated at2022-09-12 09:45:46 UTC
NP-MRD IDNP0327301
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-(3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9h,9ah-furo[2,3-h]isochromene-6,8-dione
Description9-(3-Hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 9-(3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9h,9ah-furo[2,3-h]isochromene-6,8-dione is found in Creosphaeria sassafras. 9-(3-Hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H32O7
Average Mass468.5460 Da
Monoisotopic Mass468.21480 Da
IUPAC Name9-(3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione
Traditional Name9-(3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9H,9aH-furo[2,3-h]isochromene-6,8-dione
CAS Registry NumberNot Available
SMILES
CCC(C)C=C(C)C=CC(O)=CC(=O)C1C2C3=COC(CC(C)O)=CC3=CC(=O)C2(C)OC1=O
InChI Identifier
InChI=1S/C27H32O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,24-25,28-29H,6,10H2,1-5H3
InChI KeyFRERSNXTZNXIGN-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
Creosphaeria sassafrasLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Alpha-acyloxy ketone
  • Gamma butyrolactone
  • Pyran
  • 1,3-dicarbonyl compound
  • Acryloyl-group
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Enol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP3.23ALOGPS
logP2.96ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity133.86 m³·mol⁻¹ChemAxon
Polarizability50.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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]