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Cis-Resveratrol
CAS: 61434-67-1 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61434-67-1
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
Cis-Resveratrol
1,3-Benzenediol, 5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-
1,3-Benzenediol, 5-[2-(4-hydroxyphenyl)ethenyl]-, (Z)-
5-[(1Z)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol
cis-Resveratrol
(Z)-Resveratrol
Identifiers:
SMILES:
Oc1ccc(/C=Cc2cc(O)cc(O)c2)cc1
InChI:
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-
Key Properties
Melting Point
172-174 °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 | 228.25 g/mol | CAS Common Chemistry |
| 228.247 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=LUKBXSAWLPMMSZ-UPHRSURJSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C | CAS Common Chemistry |
| Name | cis-Resveratrol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 2.9738000000000016 | RDKit |
| Molar Refractivity | 66.80640000000002 | RDKit |
