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2,3,4,5,6-Penta-O-Acetyl-D-Glucose
CAS: 3891-59-6 | C16H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3891-59-6
Molecular Formula:
C16H22O11
Molecular Mass:
390.34 g/mol
Names and Synonyms:
2,3,4,5,6-Penta-O-Acetyl-D-Glucose
D-Glucose, 2,3,4,5,6-pentaacetate
Penta-O-acetyl-aldehydo-D-glucose
2,3,4,5,6-Penta-O-acetyl-D-glucose
Identifiers:
SMILES:
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O
InChI:
InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1
Key Properties
Melting Point
130-131 °C
CAS Common Chemistry
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 | 390.34 g/mol | CAS Common Chemistry |
| 390.3410000000002 g/mol | RDKit | |
| 390.11621152399994 g/mol | RDKit | |
| Canonical SMILES | O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UAOKXEHOENRFMP-ZJIFWQFVSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Penta-O-acetyl-D-glucose | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 148.57 Ų | RDKit |
| LogP | -0.5247999999999982 | RDKit |
| Molar Refractivity | 84.91300000000004 | RDKit |
