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Molecule
Methyl 4,6-O-Benzylidene-Α-D-Glucopyranoside
CAS: 3162-96-7 · C14H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3162-96-7
- Molecular Formula
- C14H18O6
- Molecular Mass
- 282.29 g/mol
Identifiers
CAS Registry Number
3162-96-7
SMILES
CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O
InChI Key
VVSWDMJYIDBTMV-BTZLDLHRSA-N
InChI
InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12-,13?,14+/m1/s1
Names and Synonyms
- Methyl 4,6-O-Benzylidene-Α-D-Glucopyranoside Systematic Name
- α-D-Glucopyranoside, methyl 4,6-O-(phenylmethylene)- Synonym
- Glucopyranoside, methyl 4,6-O-benzylidene-, α-D- Synonym
- Pyrano[3,2-d]-1,3-dioxin, α-D-glucopyranoside deriv. Synonym
- Methyl 4,6-O-(phenylmethylene)-α-D-glucopyranoside Synonym
- Methyl 4,6-O-benzylidene-α-D-glucopyranoside Synonym
- NSC 1681 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.29200000000003 g/mol | RDKit | |
| 282.292 g/mol | RDKit | |
| Canonical SMILES | OC1C(OC)OC2COC(OC2C1O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12-,13?,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVSWDMJYIDBTMV-BTZLDLHRSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | Methyl 4,6-O-benzylidene-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.38000000000001 Ų | RDKit |
| 77.38 Ų | RDKit | |
| LogP | 0.19369999999999987 | RDKit |
| 0.1937 | RDKit | |
| Molar Refractivity | 67.69160000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 282.110338296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 282.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O6.
