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Oxyresveratrol
CAS: 29700-22-9 | C14H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29700-22-9
Molecular Formula:
C14H12O4
Molecular Mass:
244.25 g/mol
Names and Synonyms:
Oxyresveratrol
1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-
2,3′,4,5′-Stilbenetetrol, (E)-
1,3-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethenyl]-, (E)-
4-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,3-benzenediol
Oxyresveratrol
trans-Stilbene-2,4,3′,5′-tetrol
trans-Oxyresveratrol
Identifiers:
SMILES:
Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChI:
InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
Key Properties
Melting Point
201-202.5 °C
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 | 244.25 g/mol | CAS Common Chemistry |
| 244.24599999999998 g/mol | RDKit | |
| 244.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxyresveratrol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=CC=2C=C(O)C=C(O)C2)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=PDHAOJSHSJQANO-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 201-202.5 °C | CAS Common Chemistry |
| Name | Oxyresveratrol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 2.6794000000000002 | RDKit |
| Molar Refractivity | 68.47120000000002 | RDKit |
