Back to Search
3′-Hydroxypterostilbene
CAS: 475231-21-1 | C16H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
475231-21-1
Molecular Formula:
C16H16O4
Molecular Mass:
272.30 g/mol
Names and Synonyms:
3′-Hydroxypterostilbene
1,2-Benzenediol, 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-
4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-1,2-benzenediol
3′-Hydroxypterostilbene
Identifiers:
SMILES:
COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1
InChI:
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
Key Properties
Melting Point
112-115 °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 | 272.30 g/mol | CAS Common Chemistry |
| 272.3 g/mol | RDKit | |
| 272.104858992 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=CC=2C=C(OC)C=C(OC)C2)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=UQRBFXIUUDJHSN-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 112-115 °C | CAS Common Chemistry |
| Name | 3′-Hydroxypterostilbene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 3.2854000000000028 | RDKit |
| Molar Refractivity | 78.24560000000002 | RDKit |
