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Molecule
Α-D-Cellobiose Octaacetate
CAS: 5346-90-7 · C28H38O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5346-90-7
- Molecular Formula
- C28H38O19
- Molecular Mass
- 678.59 g/mol
Identifiers
CAS Registry Number
5346-90-7
SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
WOTQVEKSRLZRSX-AXXYRMHMSA-N
InChI
InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
Names and Synonyms
- Α-D-Cellobiose Octaacetate Synonym
- α-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-, 1,2,3,6-tetraacetate Synonym
- Cellobiose, octaacetate, α-D- Synonym
- α-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-, tetraacetate Synonym
- Octaacetyl-α-cellobiose Synonym
- Octa-O-acetyl-α-D-cellobiose Synonym
- α-Cellobiose octaacetate Synonym
- α-Cellobiopyranose octaacetate Synonym
- α-D-Cellobiose octaacetate Synonym
- NSC 1221 Synonym
- NSC 1696 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 678.59 g/mol | CAS Common Chemistry |
| 678.5930000000004 g/mol | RDKit | |
| 678.593 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC2C(OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WOTQVEKSRLZRSX-AXXYRMHMSA-N | CAS Common Chemistry |
| Melting Point | 226 °C | CAS Common Chemistry |
| Name | α-D-Cellobiose octaacetate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 238.08999999999995 Ų | RDKit |
| 238.09 Ų | RDKit | |
| LogP | -0.8307999999999915 | RDKit |
| -0.8308 | RDKit | |
| Molar Refractivity | 144.99699999999984 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 678.2007289960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 678.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H38O19.
