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Molecule
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
Identifiers
CAS Registry Number
84954-93-8
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 Key
IEBFEMIXXHIISM-YZOUKVLTSA-N
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
Names and Synonyms
- Rosarin Common Name
- β-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl 6-O-α-L-arabinofuranosyl- Synonym
- β-D-Glucopyranoside, 3-phenyl-2-propenyl 6-O-α-L-arabinofuranosyl-, (E)- Synonym
- β-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl 6-O-α-L-arabinofuranosyl- Synonym
- (2E)-3-Phenyl-2-propen-1-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside Synonym
- Rosarin Synonym
- Rosarin (glycoside) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.43 g/mol | CAS Common Chemistry |
| 428.434 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 |
| -2.0204 | RDKit | |
| Molar Refractivity | 101.82180000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 428.1682470959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 428.43 g/mol. Edit any field — others recompute live.
