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Molecule
2,3,5,4′-Tetrahydroxystilbene 2-O-Β-D-Glucoside
CAS: 82373-94-2 · C20H22O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82373-94-2
- Molecular Formula
- C20H22O9
- Molecular Mass
- 406.39 g/mol
Identifiers
CAS Registry Number
82373-94-2
SMILES
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
JAYVHSBYKLLDJC-DSNJPTTOSA-N
InChI
InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
Names and Synonyms
- 2,3,5,4′-Tetrahydroxystilbene 2-O-Β-D-Glucoside Synonym
- β-D-Glucopyranoside, 2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl Synonym
- β-D-Glucopyranoside, 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenyl, (E)- Synonym
- 2,4-Dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranoside Synonym
- 2,3,5,4′-Tetrahydroxystilbene 2-O-β-D-glucoside Synonym
- 2,3,4′,5-Tetrahydroxystilbene 2-O-D-glucoside Synonym
- (E)-2,3,5,4′-Tetrahydroxy stilbene-2-O-glucoside Synonym
- trans-2,3,5,4′-Tetrahydroxystilbene-2-O-β-d-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.39 g/mol | CAS Common Chemistry |
| 406.38700000000006 g/mol | RDKit | |
| 406.387 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2OC3OC(CO)C(O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAYVHSBYKLLDJC-DSNJPTTOSA-N | CAS Common Chemistry |
| Name | 2,3,5,4′-Tetrahydroxystilbene 2-O-β-D-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.07 Ų | RDKit |
| LogP | 0.1524999999999993 | RDKit |
| 0.1525 | RDKit | |
| Molar Refractivity | 101.20160000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 406.12638228399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 406.39 g/mol. Edit any field — others recompute live.
