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Molecule
Methyl 2,3,4,6-Tetra-O-Benzyl-Α-D-Galactopyranoside
CAS: 53008-63-2 · C35H38O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53008-63-2
- Molecular Formula
- C35H38O6
- Molecular Mass
- 554.68 g/mol
Identifiers
CAS Registry Number
53008-63-2
SMILES
CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChI Key
IXEBJCKOMVGYKP-NVCPMKERSA-N
InChI
InChI=1S/C35H38O6/c1-36-35-34(40-25-30-20-12-5-13-21-30)33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(41-35)26-37-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32+,33+,34-,35+/m1/s1
Names and Synonyms
- Methyl 2,3,4,6-Tetra-O-Benzyl-Α-D-Galactopyranoside Synonym
- α-D-Galactopyranoside, methyl 2,3,4,6-tetrakis-O-(phenylmethyl)- Synonym
- Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-α-D-galactopyranoside Synonym
- Methyl 2,3,4,6-tetra-O-benzyl-α-D-galactopyranoside Synonym
- Methyl tetra-O-benzyl-α-D-galactopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.68 g/mol | CAS Common Chemistry |
| 554.6830000000003 g/mol | RDKit | |
| 554.683 g/mol | RDKit | |
| Canonical SMILES | O(CC=1C=CC=CC1)CC2OC(OC)C(OCC=3C=CC=CC3)C(OCC=4C=CC=CC4)C2OCC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C35H38O6/c1-36-35-34(40-25-30-20-12-5-13-21-30)33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(41-35)26-37-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32+,33+,34-,35+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXEBJCKOMVGYKP-NVCPMKERSA-N | CAS Common Chemistry |
| Name | Methyl 2,3,4,6-tetra-O-benzyl-α-D-galactopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 6.330700000000007 | RDKit |
| 6.3307 | RDKit | |
| 6.65 | chempirical lib | |
| Molar Refractivity | 156.82499999999962 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3143 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 554.266838936 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
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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.
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MW = 554.68 g/mol. Edit any field — others recompute live.
