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Molecule
Scutellarin
CAS: 27740-01-8 · C21H18O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27740-01-8
- Molecular Formula
- C21H18O12
- Molecular Mass
- 462.36 g/mol
Identifiers
CAS Registry Number
27740-01-8
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
DJSISFGPUUYILV-ZFORQUDYSA-N
InChI
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Names and Synonyms
- Scutellarin Common Name
- β-D-Glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl Synonym
- Glucopyranosiduronic acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, β-D- Synonym
- Scutellarin Synonym
- Flavone, 4′,5,6,7-tetrahydroxy-, 7-β-D-glucopyranuronoside Synonym
- 5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid Synonym
- Scutellarein 7-β-D-glucuronoside Synonym
- Scutellarein 7-glucuronide Synonym
- Scutellarein 7-β-D-glucuronide Synonym
- Scutellarein 7-O-β-D-glucuronide Synonym
- Scutellarin B Synonym
- Scutellarein 7-O-β-glucuronide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.36 g/mol | CAS Common Chemistry |
| 462.36300000000017 g/mol | RDKit | |
| 462.363 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scutellarin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC(O)=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DJSISFGPUUYILV-ZFORQUDYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | Scutellarin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 207.35 Ų | RDKit |
| 203.44 Ų | chempirical lib | |
| LogP | -0.15220000000000056 | RDKit |
| -0.1522 | RDKit | |
| Molar Refractivity | 107.85960000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 462.07982601599986 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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20
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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 = 462.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18O12.
