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Record Information
Version2.0
Created at2022-09-12 14:31:53 UTC
Updated at2022-09-12 14:31:53 UTC
NP-MRD IDNP0329794
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate
Description(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate is found in Thapsia transtagana. Based on a literature review very few articles have been published on (1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate.
Structure
Thumb
Synonyms
ValueSource
(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoic acidGenerator
Chemical FormulaC26H36O10
Average Mass508.5640 Da
Monoisotopic Mass508.23085 Da
IUPAC Name(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate
Traditional Name(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC2=C1OCO2)[C@@H](OC(=O)C=C(C)C)[C@H](C)OC(=O)C(C)(O)C(C)OC(=O)CC(C)C
InChI Identifier
InChI=1S/C26H36O10/c1-14(2)9-21(27)35-17(6)26(7,30)25(29)34-16(5)23(36-22(28)10-15(3)4)18-11-19(31-8)24-20(12-18)32-13-33-24/h10-12,14,16-17,23,30H,9,13H2,1-8H3/t16-,17?,23-,26?/m0/s1
InChI KeyUJFYZHQLKUOKLR-FZRQRWPGSA-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
Thapsia transtaganaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Benzodioxole
  • Anisole
  • Fatty acid ester
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP4.39ChemAxon
pKa (Strongest Acidic)11.64ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area126.82 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity128.19 m³·mol⁻¹ChemAxon
Polarizability53.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
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 Compound162943627
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]