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Molecule
Oroxindin
CAS: 51059-44-0 · C22H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51059-44-0
- Molecular Formula
- C22H20O11
- Molecular Mass
- 460.39 g/mol
Identifiers
CAS Registry Number
51059-44-0
SMILES
COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChI Key
LNOHXHDWGCMVCO-NTKSAMNMSA-N
InChI
InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1
Names and Synonyms
- Oroxindin Common Name
- β-D-Glucopyranosiduronic acid, 5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl Synonym
- 5-Hydroxy-8-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid Synonym
- Wogonoside Synonym
- Wogonin 7-β-D-glucuronide Synonym
- Wogonin 7-glucuronide Synonym
- Oroxindin Synonym
- Wogonin 7-O-glucuronide Synonym
- Wogonin 7-O-β-D-glucuronide Synonym
- Wogonin 7-O-β-D-glucuronopyranoside Synonym
- Glychionide B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.39 g/mol | CAS Common Chemistry |
| 460.39100000000025 g/mol | RDKit | |
| 460.391 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oroxindin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LNOHXHDWGCMVCO-NTKSAMNMSA-N | CAS Common Chemistry |
| Melting Point | 228-229 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Wogonoside | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 176.12 Ų | RDKit |
| 172.21 Ų | chempirical lib | |
| LogP | 0.44519999999999965 | RDKit |
| 0.4452 | RDKit | |
| Molar Refractivity | 111.082 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 460.10056145999994 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.
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MW = 460.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H20O11.
