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Molecule
Isovitexin
CAS: 29702-25-8 · C21H20O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29702-25-8
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
29702-25-8
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChI Key
MYXNWGACZJSMBT-VJXVFPJBSA-N
InChI
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
Names and Synonyms
- Isovitexin Synonym
- 4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Homovitexin Synonym
- Flavone, 6-β-D-glucopyranosyl-4′,5,7-trihydroxy- Synonym
- 6-β-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Isovitexin Synonym
- Isovitexin (C-6 isomer) Synonym
- Saponaretin Synonym
- 6-C-Glucosylapigenin Synonym
- 6-C-β-D-Glucopyranosylapigenin Synonym
- Apigenin 6-C-β-D-glucoside Synonym
- Apigenin 6-C-β-glucopyranoside Synonym
- Isoavroside Synonym
- Apigenin-6-C-glucoside Synonym
- Avroside Synonym
- Apigenin-6-C-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.38 g/mol | CAS Common Chemistry |
| 432.38100000000014 g/mol | RDKit | |
| 432.381 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYXNWGACZJSMBT-VJXVFPJBSA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C | CAS Common Chemistry |
| Name | Isovitexin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 181.04999999999998 Ų | RDKit |
| 181.05 Ų | RDKit | |
| 177.14 Ų | chempirical lib | |
| LogP | 0.09169999999999978 | RDKit |
| 0.0917 | RDKit | |
| Molar Refractivity | 105.63460000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 432.1056468399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 432.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O10.
