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Record Information
Version2.0
Created at2022-09-10 03:14:06 UTC
Updated at2022-09-10 03:14:06 UTC
NP-MRD IDNP0294606
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,5r,6s,8r)-3-oxo-8-[(1z)-1-[(1s)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate
Description(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]Octan-6-yl acetate belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. Based on a literature review very few articles have been published on (1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]Octan-6-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-Trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetic acidGenerator
Chemical FormulaC21H30O5
Average Mass362.4660 Da
Monoisotopic Mass362.20932 Da
IUPAC Name(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate
Traditional Name(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@H]1[C@@H]2\C(C=C)=C/[C@@]1(C)CCCC(C)(C)C1
InChI Identifier
InChI=1S/C21H30O5/c1-6-14(11-21(5)9-7-8-20(3,4)12-21)17-15-10-16(23)25-19(17)26-18(15)24-13(2)22/h6,11,15,17-19H,1,7-10,12H2,2-5H3/b14-11-/t15-,17+,18-,19-,21-/m1/s1
InChI KeyGXSYTMVMFKTOPV-HLKZTIIFSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxepanes
Sub Class1,3-dioxepanes
Direct Parent1,3-dioxepanes
Alternative Parents
Substituents
  • 1,3-dioxepane
  • Delta valerolactone
  • Delta_valerolactone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • 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
logP3.93ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.49 m³·mol⁻¹ChemAxon
Polarizability39.38 ųChemAxon
Number of Rings3ChemAxon
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 Compound162900656
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]