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Molecule
Raspberry Ketone Β-D-Glucoside
CAS: 38963-94-9 · C16H22O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38963-94-9
- Molecular Formula
- C16H22O7
- Molecular Mass
- 326.35 g/mol
Identifiers
CAS Registry Number
38963-94-9
SMILES
CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI Key
IDONYWHRKBUDOR-IBEHDNSVSA-N
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
Names and Synonyms
- Raspberry Ketone Β-D-Glucoside Synonym
- 2-Butanone, 4-[4-(β-D-glucopyranosyloxy)phenyl]- Synonym
- 4-[4-(β-D-Glucopyranosyloxy)phenyl]-2-butanone Synonym
- (4-Hydroxyphenyl)-2-butanone β-D-glucoside Synonym
- Raspberry ketone β-D-glucoside Synonym
- Raspberry ketone β-D-glucopyranoside Synonym
- 4-(4′-Hydroxylphenyl)-2-butanone 4′-O-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.35 g/mol | CAS Common Chemistry |
| 326.345 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 |
| 116.45 Ų | RDKit | |
| LogP | -0.6131000000000004 | RDKit |
| -0.6131 | RDKit | |
| Molar Refractivity | 79.83920000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 326.136553044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 326.35 g/mol. Edit any field — others recompute live.
