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Molecule
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
Identifiers
CAS Registry Number
3891-59-6
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 Key
UAOKXEHOENRFMP-ZJIFWQFVSA-N
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
Names and Synonyms
- 2,3,4,5,6-Penta-O-Acetyl-D-Glucose Synonym
- D-Glucose, 2,3,4,5,6-pentaacetate Synonym
- Penta-O-acetyl-aldehydo-D-glucose Synonym
- 2,3,4,5,6-Penta-O-acetyl-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.34 g/mol | CAS Common Chemistry |
| 390.3410000000002 g/mol | RDKit | |
| 390.341 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 |
| -0.5248 | RDKit | |
| Molar Refractivity | 84.91300000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 390.11621152399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 390.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O11.
