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Rosarin
CAS: 84954-93-8 | C20H28O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84954-93-8
Molecular Formula:
C20H28O10
Molecular Mass:
428.43 g/mol
Names and Synonyms:
Rosarin
β-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl 6-O-α-L-arabinofuranosyl-
β-D-Glucopyranoside, 3-phenyl-2-propenyl 6-O-α-L-arabinofuranosyl-, (E)-
β-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl 6-O-α-L-arabinofuranosyl-
(2E)-3-Phenyl-2-propen-1-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside
Rosarin
Rosarin (glycoside)
Identifiers:
SMILES:
OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/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 | 428.43 g/mol | CAS Common Chemistry |
| 428.434 g/mol | RDKit | |
| 428.1682470959999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rosarin | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OCC2OC(OCC=CC=3C=CC=CC3)C(O)C(O)C2O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IEBFEMIXXHIISM-YZOUKVLTSA-N | CAS Common Chemistry |
| Name | Rosarin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 158.3 Ų | RDKit |
| LogP | -2.0203999999999978 | RDKit |
| Molar Refractivity | 101.82180000000004 | RDKit |
