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Molecule
Α-D-Glucofuranose, 1,2:5,6-Bis-O-(1-Methylethylidene)-, 3-Acetate
CAS: 16713-80-7 · C14H22O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16713-80-7
- Molecular Formula
- C14H22O7
- Molecular Mass
- 302.32 g/mol
Identifiers
CAS Registry Number
16713-80-7
SMILES
CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChI Key
QZKDRLZSJSWQPS-RMPHRYRLSA-N
InChI
InChI=1S/C14H22O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1
Names and Synonyms
- Α-D-Glucofuranose, 1,2:5,6-Bis-O-(1-Methylethylidene)-, 3-Acetate Systematic Name
- 3-O-Acetyl-1,2:5,6-di-O-isopropylidene-α-D-glucofuranose Synonym
- α-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, 3-acetate Synonym
- Glucofuranose, 1,2:5,6-di-O-isopropylidene-, acetate, α-D- Synonym
- α-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, acetate Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv. Synonym
- 1,2:5,6-Di-O-isopropylidene-α-D-glucofuranose 3-acetate Synonym
- 1,2:5,6-Di-O-isopropylidene-α-D-glucofuranose acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.32 g/mol | CAS Common Chemistry |
| 302.32300000000004 g/mol | RDKit | |
| 302.323 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC2OC(OC21)(C)C)C3OC(OC3)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZKDRLZSJSWQPS-RMPHRYRLSA-N | CAS Common Chemistry |
| Name | α-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, 3-acetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.45000000000002 Ų | RDKit |
| 72.45 Ų | RDKit | |
| LogP | 0.9459999999999993 | RDKit |
| 0.946 | RDKit | |
| Molar Refractivity | 69.15600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 302.136553044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
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MW = 302.32 g/mol. Edit any field — others recompute live.
