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Molecule
Baicalin
CAS: 21967-41-9 · C21H18O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21967-41-9
- Molecular Formula
- C21H18O11
- Molecular Mass
- 446.36 g/mol
Identifiers
CAS Registry Number
21967-41-9
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
IKIIZLYTISPENI-ZFORQUDYSA-N
InChI
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Names and Synonyms
- Baicalin Common Name
- β-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl Synonym
- Baicalin Synonym
- 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid Synonym
- Baicalein 7-glucuronide Synonym
- Baicalein 7-O-β-D-glucuronide Synonym
- Baicalein 7-O-glucuronide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.36 g/mol | CAS Common Chemistry |
| 446.36400000000015 g/mol | RDKit | |
| 446.364 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Baicalin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | Baicalin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 187.11999999999998 Ų | RDKit |
| 187.12 Ų | RDKit | |
| 183.21 Ų | chempirical lib | |
| LogP | 0.14219999999999955 | RDKit |
| 0.1422 | RDKit | |
| Molar Refractivity | 106.19480000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 446.0849113959999 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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40
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 = 446.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18O11.
