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Molecule
Α-D-Glucopyranosyl Bromide, 2,3,4,6-Tetrakis(2,2-Dimethylpropanoate)
CAS: 81058-27-7 · C26H43BrO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81058-27-7
- Molecular Formula
- C26H43BrO9
- Molecular Mass
- 579.53 g/mol
Identifiers
CAS Registry Number
81058-27-7
SMILES
CC(C)(C)C(=O)OC[C@H]1O[C@H](Br)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChI Key
BSDBCYHGMPHOAL-SFFUCWETSA-N
InChI
InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15-,16+,17-,18+/m1/s1
Names and Synonyms
- Α-D-Glucopyranosyl Bromide, 2,3,4,6-Tetrakis(2,2-Dimethylpropanoate) Synonym
- α-D-Glucopyranosyl bromide, 2,3,4,6-tetrakis(2,2-dimethylpropanoate) Synonym
- α-D-Glucopyranosyl bromide, tetrakis(2,2-dimethylpropanoate) Synonym
- 2,3,4,6-Tetra-O-pivaloyl-α-D-glucopyranosyl bromide Synonym
- Tetra-O-pivaloyl-α-D-glucopyranosyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 579.53 g/mol | CAS Common Chemistry |
| 579.5250000000002 g/mol | RDKit | |
| 579.525 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(Br)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15-,16+,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BSDBCYHGMPHOAL-SFFUCWETSA-N | CAS Common Chemistry |
| Name | α-D-Glucopyranosyl bromide, 2,3,4,6-tetrakis(2,2-dimethylpropanoate) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 4.569200000000004 | RDKit |
| 4.5692 | RDKit | |
| Molar Refractivity | 136.00699999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 578.2090450559998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 579.53 g/mol. Edit any field — others recompute live.
