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Molecule
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
Identifiers
CAS Registry Number
29700-22-9
SMILES
Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChI Key
PDHAOJSHSJQANO-OWOJBTEDSA-N
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+
Names and Synonyms
- Oxyresveratrol Synonym
- 1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]- Synonym
- 2,3′,4,5′-Stilbenetetrol, (E)- Synonym
- 1,3-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethenyl]-, (E)- Synonym
- 4-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,3-benzenediol Synonym
- Oxyresveratrol Synonym
- trans-Stilbene-2,4,3′,5′-tetrol Synonym
- trans-Oxyresveratrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.25 g/mol | CAS Common Chemistry |
| 244.24599999999998 g/mol | RDKit | |
| 244.246 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 |
| 2.6794 | RDKit | |
| Molar Refractivity | 68.47120000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 244.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O4.
