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Molecule
Β-D-Glucopyranoside, 4-(Hydroxymethyl)Phenyl, 2,3,4,6-Tetraacetate
CAS: 64291-41-4 · C21H26O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64291-41-4
- Molecular Formula
- C21H26O11
- Molecular Mass
- 454.43 g/mol
Identifiers
CAS Registry Number
64291-41-4
SMILES
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
HGUDVDQXCUHOED-YMQHIKHWSA-N
InChI
InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Β-D-Glucopyranoside, 4-(Hydroxymethyl)Phenyl, 2,3,4,6-Tetraacetate Systematic Name
- β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate Synonym
- Acetagastrodine Synonym
- Acetagastrodin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.43 g/mol | CAS Common Chemistry |
| 454.4280000000003 g/mol | RDKit | |
| 454.428 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC2=CC=C(C=C2)CO)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HGUDVDQXCUHOED-YMQHIKHWSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 143.89000000000004 Ų | RDKit |
| 143.89 Ų | RDKit | |
| LogP | 0.6407999999999991 | RDKit |
| 0.6408 | RDKit | |
| Molar Refractivity | 104.94880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 454.1475116519999 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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| 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 = 454.43 g/mol. Edit any field — others recompute live.
