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Record Information
Version1.0
Created at2022-09-05 20:30:00 UTC
Updated at2022-09-05 20:30:00 UTC
NP-MRD IDNP0219493
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-chloro-2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydro-1-benzopyran-6-carbaldehyde
Description8-Chloro-2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbaldehyde belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 8-chloro-2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydro-1-benzopyran-6-carbaldehyde is found in Thelonectria discophora. Based on a literature review very few articles have been published on 8-chloro-2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbaldehyde.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H31ClO4
Average Mass406.9500 Da
Monoisotopic Mass406.19109 Da
IUPAC Name8-chloro-2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbaldehyde
Traditional Name8-chloro-2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydro-1-benzopyran-6-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CCCC1(C)OC2=C(Cl)C(C)=C(C=O)C(O)=C2CC1O
InChI Identifier
InChI=1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-23(5)19(26)12-17-21(27)18(13-25)16(4)20(24)22(17)28-23/h8,10,13,19,26-27H,6-7,9,11-12H2,1-5H3
InChI KeyREBFEADTNYYLME-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
Thelonectria discophoraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • 1-benzopyran
  • Bicyclic monoterpenoid
  • Benzopyran
  • Chromane
  • Aromatic monoterpenoid
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aldehyde
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP6.5ChemAxon
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity116.79 m³·mol⁻¹ChemAxon
Polarizability45.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound162815059
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]