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Molecule
Methyl (3R)-3-[[(1,1-Dimethylethyl)Dimethylsilyl]Oxy]-5-Oxo-6-(Triphenylphosphoranylidene)Hexanoate
CAS: 147118-35-2 · C31H39O4PSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147118-35-2
- Molecular Formula
- C31H39O4PSi
- Molecular Mass
- 534.71 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Methyl (3R)-3-[[(1,1-Dimethylethyl)Dimethylsilyl]Oxy]-5-Oxo-6-(Triphenylphosphoranylidene)Hexanoate Systematic Name
- Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester, (3R)- Synonym
- Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester, (R)- Synonym
- Methyl (3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)hexanoate Synonym
- R-(-)-Oxo-3-(tert-butyldimethylsilyloxy)-6-triphenylphosphoranediylhexanoic acid methyl ester Synonym
- (3R)-3-(tert-Butyldimethylsilanyloxy)-5-oxo-6-(triphenylphosphanylidene)hexanoic acid methyl ester Synonym
- (R)-3-[(tert-Butyldimethylsilanyl)oxy]-5-oxo-6-(triphenylphosphanylidene)hexanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.71 g/mol | CAS Common Chemistry |
| 534.7090000000002 g/mol | RDKit | |
| 534.709 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 |
| 52.6 Ų | RDKit | |
| LogP | 5.6954000000000065 | RDKit |
| 5.6954 | RDKit | |
| Molar Refractivity | 159.53899999999962 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3226 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 534.235522888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 534.71 g/mol. Edit any field — others recompute live.
