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Record Information
Version2.0
Created at2022-09-06 15:00:22 UTC
Updated at2022-09-06 15:00:22 UTC
NP-MRD IDNP0233416
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate
Description2,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. 2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate is found in Zea mays. 2,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetic acidGenerator
Chemical FormulaC31H59NO7Si5
Average Mass698.2380 Da
Monoisotopic Mass697.31379 Da
IUPAC Name2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate
Traditional Name2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate
CAS Registry NumberNot Available
SMILES
C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)CC2=CN(C3=CC=CC=C23)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChI Identifier
InChI=1S/C31H59NO7Si5/c1-40(2,3)32-21-23(24-18-16-17-19-25(24)32)20-27(33)36-30-29(38-43(10,11)12)28(37-42(7,8)9)26(22-34-41(4,5)6)35-31(30)39-44(13,14)15/h16-19,21,26,28-31H,20,22H2,1-15H3
InChI KeyXNWIAGFLIBXWND-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
Zea maysLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndole-3-acetic acid derivatives
Alternative Parents
Substituents
  • Indole-3-acetic acid derivative
  • 3-alkylindole
  • Indole
  • Alkylarylsilane
  • Monosaccharide
  • Oxane
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Trialkylheterosilane
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Silyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organic metalloid salt
  • N-silyl compound
  • Monocarboxylic acid or derivatives
  • Organoheterosilane
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organosilicon compound
  • Organic salt
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP5.94ALOGPS
logP8.83ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.38 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity163.34 m³·mol⁻¹ChemAxon
Polarizability75.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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
  1. LOTUS database [Link]