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Molecule
1,2-O-Isopropylidene-Α-D-Glucofuranose
CAS: 18549-40-1 · C9H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18549-40-1
- Molecular Formula
- C9H16O6
- Molecular Mass
- 220.22 g/mol
Identifiers
CAS Registry Number
18549-40-1
SMILES
CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O1
InChI Key
BGGCXQKYCBBHAH-OZRXBMAMSA-N
InChI
InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
Names and Synonyms
- 1,2-O-Isopropylidene-Α-D-Glucofuranose Systematic Name
- α-D-Glucofuranose, 1,2-O-(1-methylethylidene)- Synonym
- Glucofuranose, 1,2-O-isopropylidene-, α-D- Synonym
- Glucofuranose, 1,2-O-isopropylidene- Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv. Synonym
- 1,2-O-(1-Methylethylidene)-α-D-glucofuranose Synonym
- 1,2-O-Isopropylidene-α-D-glucofuranose Synonym
- 1,2-Mono-O-isopropylidene-α-D-glucofuranose Synonym
- NSC 1697 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.22 g/mol | CAS Common Chemistry |
| 220.221 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C1OC2OC(OC2C1O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGGCXQKYCBBHAH-OZRXBMAMSA-N | CAS Common Chemistry |
| Melting Point | 160-160.5 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1,2-O-Isopropylidene-α-D-glucofuranose | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.38000000000001 Ų | RDKit |
| 88.38 Ų | RDKit | |
| LogP | -1.4231000000000003 | RDKit |
| -1.4231 | RDKit | |
| Molar Refractivity | 47.797400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 220.094688232 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 = 220.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O6.
