chempirical

Methyl (3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)hexanoate

C31H39O4PSiCAS 147118-35-2534.71 g/mol

Open in Covalent MOL file
OOOPOSi
EsterKetoneSilyl ether

Properties

Molecular formula
C31H39O4PSi
Molar mass
534.71 g/mol
Exact mass
534.2355 Da
logP
5.70Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
10
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
147118-35-2
SMILES
COC(=O)C[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIKey
LKFANOWXMJEZDI-AREMUKBSSA-N
InChI
InChI=1S/C31H39O4PSi/c1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24,26H,22-23H2,1-6H3/t26-/m1/s1

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Names and synonyms

5 names
  • Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester, (3R)-
  • Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester, (R)-
  • R-(-)-Oxo-3-(tert-butyldimethylsilyloxy)-6-triphenylphosphoranediylhexanoic acid methyl ester
  • (3R)-3-(tert-Butyldimethylsilanyloxy)-5-oxo-6-(triphenylphosphanylidene)hexanoic acid methyl ester
  • (R)-3-[(tert-Butyldimethylsilanyl)oxy]-5-oxo-6-(triphenylphosphanylidene)hexanoic acid methyl ester

Work with Methyl (3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)hexanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]dihydro-2H-pyran-2,6(3H)-dione91424-40-749 % similar Carbomethoxymethylenetriphenylphosphorane2605-67-640 % similar Methyl phenylacetate101-41-736 % similar (tert-Butoxycarbonylmethylene)triphenylphosphorane35000-38-535 % similar 1-(Triphenylphosphoranylidene)-2-propanone1439-36-733 % similar 2-[(3R,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]ethanol139356-37-933 % similar Triphenylcarbethoxymethylenephosphorane1099-45-233 % similar Methyl 2-phenoxyacetate2065-23-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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