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Molecule
Resveratrol Trimethyl Ether
CAS: 22255-22-7 · C17H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22255-22-7
- Molecular Formula
- C17H18O3
- Molecular Mass
- 270.33 g/mol
Identifiers
CAS Registry Number
22255-22-7
SMILES
COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChI Key
GDHNBPHYVRHYCC-SNAWJCMRSA-N
InChI
InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+
Names and Synonyms
- Resveratrol Trimethyl Ether Common Name
- Benzene, 1,3-dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]- Synonym
- Stilbene, 3,4′,5-trimethoxy-, (E)- Synonym
- Benzene, 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethenyl]-, (E)- Synonym
- 1,3-Dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]benzene Synonym
- 3,4′,5-Trimethoxy-trans-stilbene Synonym
- Resveratrol trimethyl ether Synonym
- Tri-O-methylresveratrol Synonym
- (E)-3,5,4′-Trimethoxystilbene Synonym
- 3,5,4′-Trimethoxy-trans-stilbene Synonym
- (E)-1-(4-Methoxyphenyl)-2-(3,5-dimethoxyphenyl)ethene Synonym
- (E)-2-(3,5-Dimethoxyphenyl)-1-(4-methoxyphenyl)ethene Synonym
- (E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene Synonym
- (E)-3,4′,5-Trimethoxystilbene Synonym
- trans-Trimethoxyresveratrol Synonym
- BTM 0512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.33 g/mol | CAS Common Chemistry |
| 270.328 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C=CC=2C=C(OC)C=C(OC)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=GDHNBPHYVRHYCC-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | 55-57 °C | CAS Common Chemistry |
| Name | Resveratrol trimethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.882800000000003 | RDKit |
| 3.8828 | RDKit | |
| Molar Refractivity | 81.46800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 270.12559443600003 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 |
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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.
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MW = 270.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O3.
