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Raspberry Ketone Β-D-Glucoside
CAS: 38963-94-9 | C16H22O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38963-94-9
Molecular Formula:
C16H22O7
Molecular Mass:
326.35 g/mol
Names and Synonyms:
Raspberry Ketone Β-D-Glucoside
2-Butanone, 4-[4-(β-D-glucopyranosyloxy)phenyl]-
4-[4-(β-D-Glucopyranosyloxy)phenyl]-2-butanone
(4-Hydroxyphenyl)-2-butanone β-D-glucoside
Raspberry ketone β-D-glucoside
Raspberry ketone β-D-glucopyranoside
4-(4′-Hydroxylphenyl)-2-butanone 4′-O-glucopyranoside
Identifiers:
SMILES:
CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI:
InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1
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 | 326.35 g/mol | CAS Common Chemistry |
| 326.345 g/mol | RDKit | |
| 326.136553044 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IDONYWHRKBUDOR-IBEHDNSVSA-N | CAS Common Chemistry |
| Name | Raspberry ketone β-D-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.45000000000002 Ų | RDKit |
| LogP | -0.6131000000000004 | RDKit |
| Molar Refractivity | 79.83920000000002 | RDKit |
