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Molecule
Homoplantaginin
CAS: 17680-84-1 · C22H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17680-84-1
- Molecular Formula
- C22H22O11
- Molecular Mass
- 462.41 g/mol
Identifiers
CAS Registry Number
17680-84-1
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChI Key
GCLAFEGUXXHIFT-IWLDQSELSA-N
InChI
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1
Names and Synonyms
- Homoplantaginin Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy- Synonym
- Homoplantaginin Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one Synonym
- Dinatin 7-β-D-glucopyranoside Synonym
- Dinatin 7-glucoside Synonym
- Hispidulin 7-glucoside Synonym
- Hispiduloside Synonym
- Hispidulin 7-O-β-glucoside Synonym
- Hispidulin 7-β-D-glucopyranoside Synonym
- Hispidulin 7-β-glucoside Synonym
- Hispidulin 7-O-glucopyranoside Synonym
- Hispidulin 7-O-glucoside Synonym
- 6-Methoxyapigenin 7-O-glucoside Synonym
- Hispidulin 7-O-β-D-glucopyranoside Synonym
- 6-Methoxyapigenin 7-O-β-D-glucoside 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 | |
| Canonical SMILES | O=C1C=C(OC=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/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GCLAFEGUXXHIFT-IWLDQSELSA-N | CAS Common Chemistry |
| Melting Point | 219-220 °C (decomp) | CAS Common Chemistry |
| Name | Homoplantaginin | 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 | 0.05850000000000011 | RDKit |
| 0.0585 | RDKit | |
| Molar Refractivity | 112.1968 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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| 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 = 462.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O11.
