Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2023-09-13 16:04:02 UTC
Updated at2024-05-14 21:29:50 UTC
NP-MRD IDNP0331830
Secondary Accession NumbersNone
Natural Product Identification
Common Name1S,2R,5R,9R,Z)-5-((tert-Butyldimethylsilyl)oxy)-2-(((tert-butyldimethylsilyl)oxy)methyl)-6,10,10-trimethylbicyclo[7.2.0]undec-6-en-2-ol
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H54O3Si2
Average Mass482.8960 Da
Monoisotopic Mass482.36115 Da
IUPAC Name(1S,2R,5R,6Z,9R)-5-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-6,10,10-trimethylbicyclo[7.2.0]undec-6-en-2-ol
Traditional Name(1S,2R,5R,6Z,9R)-5-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-6,10,10-trimethylbicyclo[7.2.0]undec-6-en-2-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(C)(C)[C@]1([H])C\C=C(C)/[C@@H](CC[C@]2(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI Identifier
InChI=1S/C27H54O3Si2/c1-20-14-15-21-22(18-26(21,8)9)27(28,19-29-31(10,11)24(2,3)4)17-16-23(20)30-32(12,13)25(5,6)7/h14,21-23,28H,15-19H2,1-13H3/b20-14-/t21-,22+,23-,27+/m1/s1
InChI KeySRZNHQDSQRPLBN-CIHLBKLYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 100.578570142, CDCl3, simulated)st_george@inbox.lvLatvian Institute of Organic SynthesisGeorgijs Stakanovs2024-05-14View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP6.6ChemAxon
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity132.11 m³·mol⁻¹ChemAxon
Polarizability56.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available