Back to Search
Molecule
Acetobromo-Α-D-Glucuronic Acid Methyl Ester
CAS: 21085-72-3 · C13H17BrO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21085-72-3
- Molecular Formula
- C13H17BrO9
- Molecular Mass
- 397.17 g/mol
Identifiers
CAS Registry Number
21085-72-3
SMILES
COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
GWTNLHGTLIBHHZ-SVNGYHJRSA-N
InChI
InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
Names and Synonyms
- Acetobromo-Α-D-Glucuronic Acid Methyl Ester Synonym
- α-D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, 2,3,4-triacetate Synonym
- Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate, α-D- Synonym
- α-D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate Synonym
- Glucuronic acid, 1-bromo-1-deoxy-, methyl ester, 2,3,4-triacetate Synonym
- Methyl acetobromoglucuronate Synonym
- Methyl 2,3,4-tri-O-acetyl-1-bromo-1-deoxy-α-D-glucopyranosyluronate Synonym
- Methyl 2,3,4-tri-O-acetyl-1-bromo-1-deoxy-α-D-glucopyranuranate Synonym
- Methyl (tri-O-acetyl-α-D-glucopyranosyl bromide)uronate Synonym
- Methyl 1-bromo-1-deoxy-2,3,4-tri-O-acetyl-α-D-glucopyranuronate Synonym
- Methyl α-acetobromglucuronate Synonym
- Methyl α-acetobromoglucuronate Synonym
- Methyl 2,3,4-tri-O-acetyl-α-bromoglucuronate Synonym
- Acetobromo-α-D-glucuronic acid methyl ester Synonym
- Methyl 2,3,4-tri-O-acetyl-1-bromo-α-D-glucopyranuronate Synonym
- Methyl (2,3,4-tri-O-acetyl-α-D-glucopyranosyl bromide)uronate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.17 g/mol | CAS Common Chemistry |
| 397.17400000000015 g/mol | RDKit | |
| 397.174 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(Br)OC(C(=O)OC)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWTNLHGTLIBHHZ-SVNGYHJRSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | Acetobromo-α-D-glucuronic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 0.07429999999999937 | RDKit |
| 0.0743 | RDKit | |
| Molar Refractivity | 76.26600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 396.00559422399994 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.
External Resources
Convert
Quick conversion
MW = 397.17 g/mol. Edit any field — others recompute live.
