Np mrd loader

Record Information
Version2.0
Created at2024-01-30 08:23:54 UTC
Updated at2024-09-03 04:19:18 UTC
NP-MRD IDNP0332459
Natural Product DOIhttps://doi.org/10.57994/1702
Secondary Accession NumbersNone
Natural Product Identification
Common NameFavodehyde K
DescriptionFavodehyde K belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review very few articles have been published on Favodehyde K.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H22O4
Average Mass290.3590 Da
Monoisotopic Mass290.15181 Da
IUPAC Name(3S)-4,4-dimethyl-3-[(2-methylbut-3-en-2-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
Traditional Name(3S)-4,4-dimethyl-3-[(2-methylbut-3-en-2-yl)oxy]-2,3-dihydro-1,5-benzodioxepine-7-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H]C(=O)C1=CC2=C(OC[C@H](OC(C)(C)C=C)C(C)(C)O2)C=C1
InChI Identifier
InChI=1S/C17H22O4/c1-6-16(2,3)21-15-11-19-13-8-7-12(10-18)9-14(13)20-17(15,4)5/h6-10,15H,1,11H2,2-5H3/t15-/m0/s1
InChI KeyFHLXGVXNGITLTB-HNNXBMFYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)jittra.kor@biotec.or.thNot AvailableJittra Kornsakulkarn2024-01-30View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • 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
logP3.34ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity81.59 m³·mol⁻¹ChemAxon
Polarizability31.41 ųChemAxon
Number of Rings2ChemAxon
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 ReferencesNot Available