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Molecule
Tectoridin
CAS: 611-40-5 · C22H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 611-40-5
- Molecular Formula
- C22H22O11
- Molecular Mass
- 462.41 g/mol
Identifiers
CAS Registry Number
611-40-5
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChI Key
CNOURESJATUGPN-UDEBZQQRSA-N
InChI
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1
Names and Synonyms
- Tectoridin Common Name
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy- Synonym
- Tectoridin Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one Synonym
- Shekanin Synonym
- Tectorigenin 7-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.41 g/mol | CAS Common Chemistry |
| 462.40700000000027 g/mol | RDKit | |
| 462.407 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tectoridin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CNOURESJATUGPN-UDEBZQQRSA-N | CAS Common Chemistry |
| Melting Point | 258 °C | CAS Common Chemistry |
| Name | Tectoridin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 179.28 Ų | RDKit |
| 175.37 Ų | chempirical lib | |
| LogP | 0.05850000000000033 | RDKit |
| 0.0585 | RDKit | |
| Molar Refractivity | 112.19680000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 462.11621152399994 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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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 = 462.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O11.
