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Molecule
Rhodionin
CAS: 85571-15-9 · C21H20O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85571-15-9
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
85571-15-9
SMILES
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
CIAXXTSXVCLEJK-JOEVVYSCSA-N
InChI
InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1
Names and Synonyms
- Rhodionin Common Name
- 4H-1-Benzopyran-4-one, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)- Synonym
- 7-[(6-Deoxy-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Rhodionin Synonym
- Herbacetin 7-O-α-L-rhamnopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.3800000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhodionin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC2=C(O)C(OC3OC(C)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CIAXXTSXVCLEJK-JOEVVYSCSA-N | CAS Common Chemistry |
| Melting Point | 234-237 °C | CAS Common Chemistry |
| Name | Rhodionin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | 0.4886999999999991 | RDKit |
| 0.4887 | RDKit | |
| Molar Refractivity | 107.5626 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 448.1005614599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
