Back to Search
Picein
CAS: 530-14-3 | C14H18O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
530-14-3
Molecular Formula:
C14H18O7
Molecular Mass:
298.29 g/mol
Names and Synonyms:
Picein
Ethanone, 1-[4-(β-D-glucopyranosyloxy)phenyl]-
Picein
1-[4-(β-D-Glucopyranosyloxy)phenyl]ethanone
Piceoside
Ameliaroside
p-Hydroxyacetophenone-D-glucoside
Salicinerein
Salinigrin
4-Acetylphenyl β-D-glucopyranoside
p-Hydroxyacetophenone glucoside
Identifiers:
SMILES:
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI:
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Key Properties
Melting Point
195.5 °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 | 298.29 g/mol | CAS Common Chemistry |
| 298.291 g/mol | RDKit | |
| 298.105252916 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picein | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOZCEKPKECLKNO-RKQHYHRCSA-N | CAS Common Chemistry |
| Melting Point | 195.5 °C | CAS Common Chemistry |
| Name | Picein | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.45000000000002 Ų | RDKit |
| LogP | -0.9321000000000006 | RDKit |
| Molar Refractivity | 70.84170000000003 | RDKit |
