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Rhapontigenin
CAS: 500-65-2 | C15H14O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
500-65-2
Molecular Formula:
C15H14O4
Molecular Mass:
258.27 g/mol
Names and Synonyms:
Rhapontigenin
1,3-Benzenediol, 5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-
3,3′,5-Stilbenetriol, 4′-methoxy-, (E)-
1,3-Benzenediol, 5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-, (E)-
5-[(1E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1,3-benzenediol
Pontigenin
Prontigenin
Protigenin
Rhapontigenin
Rhapontin genin
Rhapontin aglycone
Identifiers:
SMILES:
COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O
InChI:
InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
Key Properties
Melting Point
180-181 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.089208928 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhapontigenin | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(C=CC2=CC=C(OC)C(O)=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=PHMHDRYYFAYWEG-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | Rhapontigenin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.92 Ų | RDKit |
| LogP | 2.9824000000000015 | RDKit |
| Molar Refractivity | 73.35840000000002 | RDKit |
