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Molecule
Pterostilbene
CAS: 537-42-8 · C16H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537-42-8
- Molecular Formula
- C16H16O3
- Molecular Mass
- 256.30 g/mol
Identifiers
CAS Registry Number
537-42-8
SMILES
COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChI Key
VLEUZFDZJKSGMX-ONEGZZNKSA-N
InChI
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
Names and Synonyms
- Pterostilbene Synonym
- Phenol, 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]- Synonym
- 4-Stilbenol, 3′,5′-dimethoxy-, (E)- Synonym
- Phenol, 4-[2-(3,5-dimethoxyphenyl)ethenyl]-, (E)- Synonym
- 4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol Synonym
- Pterostilbene Synonym
- 3,5-Dimethoxy-4′-hydroxy-trans-stilbene Synonym
- trans-3,5-Dimethoxy-4′-hydroxystilbene Synonym
- trans-Pterostilbene Synonym
- (E)-2-(3,5-Dimethoxyphenyl)-1-(4-hydroxyphenyl)ethene Synonym
- (E)-4-Hydroxy-3′,5′-dimethoxystilbene Synonym
- (E)-4-(3,5-Dimethoxystyryl)phenol Synonym
- E-Pterostilbene Synonym
- P 1499 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.30 g/mol | CAS Common Chemistry |
| 256.301 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pterostilbene | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC=2C=C(OC)C=C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=VLEUZFDZJKSGMX-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | Pterostilbene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 3.5798000000000023 | RDKit |
| 3.5798 | RDKit | |
| Molar Refractivity | 76.58080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 256.10994437200003 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
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MW = 256.30 g/mol. Edit any field — others recompute live.
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