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Molecule
Β-D-Glucose Pentaacetate
CAS: 604-69-3 · C16H22O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 604-69-3
- Molecular Formula
- C16H22O11
- Molecular Mass
- 390.34 g/mol
Identifiers
CAS Registry Number
604-69-3
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
LPTITAGPBXDDGR-IBEHDNSVSA-N
InChI
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
Names and Synonyms
- Β-D-Glucose Pentaacetate Synonym
- β-D-Glucopyranose, 1,2,3,4,6-pentaacetate Synonym
- Glucopyranose, pentaacetate, β-D- Synonym
- β-D-Glucopyranose, pentaacetate Synonym
- β-D-Glucose pentaacetate Synonym
- Penta-O-acetyl-β-D-glucopyranose Synonym
- Pentaacetyl-β-D-glucose Synonym
- Pentaacetyl-β-D-glucopyranose Synonym
- 1,2,3,4,6-Penta-O-acetyl-β-D-glucopyranose Synonym
- β-D-Glucopyranosyl pentaacetate Synonym
- Per-O-acetyl-β-D-glucopyranose Synonym
- 2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl acetate Synonym
- NSC 214078 Synonym
- Penta-O-acetyl-β-D-glucose Synonym
- Tetra-O-acetyl-β-D-glucopyranosyl acetate Synonym
- β-D-Glucopyranose peracetate Synonym
- β-D-Glucopyranoside peracetate 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 | |
| Boiling Point | 0.115-20 °C @ Press: 5 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPTITAGPBXDDGR-IBEHDNSVSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | β-D-Glucose pentaacetate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.73000000000002 Ų | RDKit |
| 140.73 Ų | RDKit | |
| LogP | -0.3673999999999986 | RDKit |
| -0.3674 | RDKit | |
| Molar Refractivity | 83.72200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 390.11621152399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 390.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O11.
