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Molecule
1,2:5,6-Bis-O-(1-Methylethylidene)-3-O-(Phenylmethyl)-Α-D-Glucofuranose
CAS: 18685-18-2 · C19H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18685-18-2
- Molecular Formula
- C19H26O6
- Molecular Mass
- 350.41 g/mol
Identifiers
CAS Registry Number
18685-18-2
SMILES
CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3ccccc3)[C@H]2O1
InChI Key
ZHFVGOMEUGAIJX-NQNKBUKLSA-N
InChI
InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15(20-10-12-8-6-5-7-9-12)16-17(22-14)25-19(3,4)24-16/h5-9,13-17H,10-11H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
Names and Synonyms
- 1,2:5,6-Bis-O-(1-Methylethylidene)-3-O-(Phenylmethyl)-Α-D-Glucofuranose Systematic Name
- α-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-(phenylmethyl)- Synonym
- Glucofuranose, 3-O-benzyl-1,2:5,6-di-O-isopropylidene-, α-D- Synonym
- Glucofuranose, 3-O-benzyl-1,2:5,6-di-O-isopropylidene- Synonym
- D-Glucose, 3-O-benzyl-1,2:5,6-di-O-isopropylidene- Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv. Synonym
- 1,2:5,6-Bis-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-glucofuranose Synonym
- 3-O-Benzyl-1,2:5,6-di-O-isopropylidene-α-D-glucofuranose Synonym
- NSC 56267 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.41 g/mol | CAS Common Chemistry |
| 350.411 g/mol | RDKit | |
| Canonical SMILES | O(CC=1C=CC=CC1)C2C(OC3OC(OC32)(C)C)C4OC(OC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15(20-10-12-8-6-5-7-9-12)16-17(22-14)25-19(3,4)24-16/h5-9,13-17H,10-11H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHFVGOMEUGAIJX-NQNKBUKLSA-N | CAS Common Chemistry |
| Name | 1,2:5,6-Bis-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-glucofuranose | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 2.5997000000000012 | RDKit |
| 2.5997 | RDKit | |
| Molar Refractivity | 88.62100000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 350.172938552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 350.41 g/mol. Edit any field — others recompute live.
