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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
Names and Synonyms:
Pterostilbene
Phenol, 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-
4-Stilbenol, 3′,5′-dimethoxy-, (E)-
Phenol, 4-[2-(3,5-dimethoxyphenyl)ethenyl]-, (E)-
4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol
Pterostilbene
3,5-Dimethoxy-4′-hydroxy-trans-stilbene
trans-3,5-Dimethoxy-4′-hydroxystilbene
trans-Pterostilbene
(E)-2-(3,5-Dimethoxyphenyl)-1-(4-hydroxyphenyl)ethene
(E)-4-Hydroxy-3′,5′-dimethoxystilbene
(E)-4-(3,5-Dimethoxystyryl)phenol
E-Pterostilbene
P 1499
Identifiers:
SMILES:
COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
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+
Key Properties
Melting Point
88-89 °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 | 256.30 g/mol | CAS Common Chemistry |
| 256.301 g/mol | RDKit | |
| 256.10994437200003 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 |
| Molar Refractivity | 76.58080000000004 | RDKit |
