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D-Erythro-Hexonic Acid, 2,4-Dideoxy-3,5-O-(1-Methylethylidene)-, 1,1-Dimethylethyl Ester, 6-Acetate
CAS: 154026-95-6 | C15H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154026-95-6
Molecular Formula:
C15H26O6
Molecular Mass:
302.37 g/mol
Names and Synonyms:
D-Erythro-Hexonic Acid, 2,4-Dideoxy-3,5-O-(1-Methylethylidene)-, 1,1-Dimethylethyl Ester, 6-Acetate
D-erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester, 6-acetate
D-erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester, acetate
2-[(4R,6S)-6-(Acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid tert-butyl ester
tert-Butyl 2-[(4R,6S)-2,2-dimethyl-6-[(methylcarbonyloxy)methyl]-1,3-dioxan-4-yl]acetate
[(4R,6S)-6-Acetoxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl]acetic acid tert-butyl ester
Identifiers:
SMILES:
CC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChI:
InChI=1S/C15H26O6/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/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 | 302.37 g/mol | CAS Common Chemistry |
| 302.3670000000001 g/mol | RDKit | |
| 302.172938552 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(CC(=O)OC(C)(C)C)C1)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O6/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGABCYSYENPREI-NEPJUHHUSA-N | CAS Common Chemistry |
| Name | D-erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester, 6-acetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06000000000002 Ų | RDKit |
| LogP | 2.1914999999999996 | RDKit |
| Molar Refractivity | 75.53700000000006 | RDKit |
