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1,1-Dimethylethyl (4R,6R)-6-(Cyanomethyl)-2,2-Dimethyl-1,3-Dioxane-4-Acetate
CAS: 125971-94-0 | C14H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125971-94-0
Molecular Formula:
C14H23NO4
Molecular Mass:
269.34 g/mol
Names and Synonyms:
1,1-Dimethylethyl (4R,6R)-6-(Cyanomethyl)-2,2-Dimethyl-1,3-Dioxane-4-Acetate
1,3-Dioxane-4-acetic acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
1,3-Dioxane-4-acetic acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R-cis)-
1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
(6R-Cyanomethyl-2,2-dimethyl-[1,3]dioxan-4R-yl)acetic acid tert-butyl ester
((4R,6R)-6-(Cyanomethyl)-2,2-dimethyl-[1,3]dioxan-4-yl)acetic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChI:
InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 269.34 g/mol | CAS Common Chemistry |
| 269.34099999999995 g/mol | RDKit | |
| 269.162708216 g/mol | RDKit | |
| Canonical SMILES | N#CCC1OC(OC(CC(=O)OC(C)(C)C)C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DPNRMEJBKMQHMC-GHMZBOCLSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.55000000000001 Ų | RDKit |
| LogP | 2.5420800000000003 | RDKit |
| Molar Refractivity | 69.13400000000006 | RDKit |
