Back to Search
Molecule
Rhapontigenin
CAS: 500-65-2 · C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 500-65-2
- Molecular Formula
- C15H14O4
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
500-65-2
SMILES
COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O
InChI Key
PHMHDRYYFAYWEG-NSCUHMNNSA-N
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+
Names and Synonyms
- Rhapontigenin Common Name
- 1,3-Benzenediol, 5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]- Synonym
- 3,3′,5-Stilbenetriol, 4′-methoxy-, (E)- Synonym
- 1,3-Benzenediol, 5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-, (E)- Synonym
- 5-[(1E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1,3-benzenediol Synonym
- Pontigenin Synonym
- Prontigenin Synonym
- Protigenin Synonym
- Rhapontigenin Synonym
- Rhapontin genin Synonym
- Rhapontin aglycone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.273 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 |
| 2.9824 | RDKit | |
| Molar Refractivity | 73.35840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 258.089208928 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.
External Resources
Convert
Quick conversion
MW = 258.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O4.
