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Kaempferol 7-O-Glucoside
CAS: 16290-07-6 | C21H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16290-07-6
Molecular Formula:
C21H20O11
Molecular Mass:
448.38 g/mol
Names and Synonyms:
Kaempferol 7-O-Glucoside
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-
Populnin
7-(β-D-Glucopyranosyloxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Kaempferol 7-glucoside
Glucosyl-7-kaempferol
Kaempferol 7-monoglucoside
Kaempferol 7-β-D-glucopyranoside
Kaempferol 7-β-glucopyranoside
Kaempferol 7-O-β-D-glucoside
Kaempferol 7-O-glucoside
Kaempferol 7-O-β-D-glucopyranoside
Kaempferol 7-O-β-glucopyranoside
7-(β-Glucopyranosyloxy)kaempferol
Identifiers:
SMILES:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI:
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
Key Properties
Melting Point
228-230 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.38000000000017 g/mol | RDKit | |
| 448.1005614599999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kaempferol_7-O-glucoside | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPWHZCPMOQGCDQ-HMGRVEAOSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C (decomp) | CAS Common Chemistry |
| Name | Kaempferol 7-O-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| LogP | -0.24450000000000022 | RDKit |
| Molar Refractivity | 107.3096 | RDKit |
