Np mrd loader

Record Information
Version2.0
Created at2024-01-13 12:06:23 UTC
Updated at2024-09-03 04:18:58 UTC
NP-MRD IDNP0332363
Natural Product DOIhttps://doi.org/10.57994/1580
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2E,4E,6E)-7-((1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl)hepta-2,4,6-trienal
DescriptionCompound 7 in CD3OD belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on compound 7 in CD3OD.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H18O4
Average Mass274.3160 Da
Monoisotopic Mass274.12051 Da
IUPAC Name(2E,4E,6E)-7-[(1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]hepta-2,4,6-trienal
Traditional Name(2E,4E,6E)-7-[(1R,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]hepta-2,4,6-trienal
CAS Registry NumberNot Available
SMILES
[H]C(=O)\C=C\C=C\C=C\[C@]1(C)[C@]2([H])OC(=O)C1(C)C(=O)[C@@H]2C
InChI Identifier
InChI=1S/C16H18O4/c1-11-12(18)16(3)14(19)20-13(11)15(16,2)9-7-5-4-6-8-10-17/h4-11,13H,1-3H3/b5-4+,8-6+,9-7+/t11-,13+,15+,16?/m0/s1
InChI KeyQUTKULOODMLSRA-JGDXGTHOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Delta_valerolactone
  • Fatty acid ester
  • Delta valerolactone
  • Beta-keto acid
  • Oxane
  • Keto acid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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
logP2.52ChemAxon
pKa (Strongest Acidic)19.52ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.58 m³·mol⁻¹ChemAxon
Polarizability29.56 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 References