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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
Identifiers
CAS Registry Number
530-14-3
SMILES
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI Key
GOZCEKPKECLKNO-RKQHYHRCSA-N
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
Names and Synonyms
- Picein Synonym
- Ethanone, 1-[4-(β-D-glucopyranosyloxy)phenyl]- Synonym
- Picein Synonym
- 1-[4-(β-D-Glucopyranosyloxy)phenyl]ethanone Synonym
- Piceoside Synonym
- Ameliaroside Synonym
- p-Hydroxyacetophenone-D-glucoside Synonym
- Salicinerein Synonym
- Salinigrin Synonym
- 4-Acetylphenyl β-D-glucopyranoside Synonym
- p-Hydroxyacetophenone glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.29 g/mol | CAS Common Chemistry |
| 298.291 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 |
| 116.45 Ų | RDKit | |
| LogP | -0.9321000000000006 | RDKit |
| -0.9321 | RDKit | |
| Molar Refractivity | 70.84170000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 298.105252916 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
Related
Related molecules
Other compounds with formula C14H18O7.
