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Molecule
Rhaponticin
CAS: 155-58-8 · C21H24O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155-58-8
- Molecular Formula
- C21H24O9
- Molecular Mass
- 420.41 g/mol
Identifiers
CAS Registry Number
155-58-8
SMILES
COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
InChI Key
GKAJCVFOJGXVIA-DXKBKAGUSA-N
InChI
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Rhaponticin Synonym
- β-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl Synonym
- Rhapontin Synonym
- β-D-Glucopyranoside, 3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl, (E)- Synonym
- 3-Hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl β-D-glucopyranoside Synonym
- Ponticin Synonym
- Rhaponticin Synonym
- 3,3′,5-Trihydroxy-4′-methoxystilbene 3-β-D-glucopyranoside Synonym
- 4′-Methoxy-3,3′,5-stilbenetriol 3-β-D-glucopyranoside Synonym
- NSC 43321 Synonym
- Rhaponticoside Synonym
- Rhapontinum Synonym
- trans-Rhapontin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.41 g/mol | CAS Common Chemistry |
| 420.4140000000001 g/mol | RDKit | |
| 420.414 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhaponticin | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(OC)C(O)=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKAJCVFOJGXVIA-DXKBKAGUSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Rhaponticin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.07 Ų | RDKit |
| LogP | 0.45549999999999985 | RDKit |
| 0.4555 | RDKit | |
| Molar Refractivity | 106.08880000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 420.1420323479999 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 = 420.41 g/mol. Edit any field — others recompute live.
