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Astilbin
CAS: 29838-67-3 | C21H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29838-67-3
Molecular Formula:
C21H22O11
Molecular Mass:
450.40 g/mol
Names and Synonyms:
Astilbin
4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-
Astilbin
4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-
(2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
Taxifolin 3-rhamnoside
Taxifolin 3-O-rhamnoside
Dihydroquercetin 3-O-α-L-rhamnopyranoside
Dihydroquercetin 3-rhamnoside
(-)-(2R,3R)-Dihydroquercetin 3-O-α-L-rhamnoside
Dihydroquercitrin
(2R,3R)-Astilbin
(2R,3R)-Dihydroquercetin 3-O-α-L-rhamnopyranoside
Taxifolin 3-O-α-L-rhamnopyranoside
Identifiers:
SMILES:
C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
Key Properties
Melting Point
180 °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 | 450.40 g/mol | CAS Common Chemistry |
| 450.39600000000013 g/mol | RDKit | |
| 450.1162115239999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZROGCCBNZBKLEL-MPRHSVQHSA-N | CAS Common Chemistry |
| Melting Point | 180 °C (decomp) | CAS Common Chemistry |
| Name | Astilbin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.37 Ų | RDKit |
| LogP | 0.038099999999999745 | RDKit |
| Molar Refractivity | 104.4711 | RDKit |
