Back to Search
Methyl (3R)-3-[[(1,1-Dimethylethyl)Dimethylsilyl]Oxy]-5-Oxo-6-(Triphenylphosphoranylidene)Hexanoate
CAS: 147118-35-2 | C31H39O4PSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147118-35-2
Molecular Formula:
C31H39O4PSi
Molecular Mass:
534.71 g/mol
Names and Synonyms:
Methyl (3R)-3-[[(1,1-Dimethylethyl)Dimethylsilyl]Oxy]-5-Oxo-6-(Triphenylphosphoranylidene)Hexanoate
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)-
Methyl (3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)hexanoate
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
Identifiers:
SMILES:
COC(=O)C[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.71 g/mol | CAS Common Chemistry |
| 534.7090000000002 g/mol | RDKit | |
| 534.235522888 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(O[Si](C)(C)C(C)(C)C)CC(=O)C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LKFANOWXMJEZDI-AREMUKBSSA-N | CAS Common Chemistry |
| Name | Methyl (3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 5.6954000000000065 | RDKit |
| Molar Refractivity | 159.53899999999962 | RDKit |
