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Molecule
Astilbin
CAS: 29838-67-3 · C21H22O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29838-67-3
- Molecular Formula
- C21H22O11
- Molecular Mass
- 450.40 g/mol
Identifiers
CAS Registry Number
29838-67-3
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 Key
ZROGCCBNZBKLEL-MPRHSVQHSA-N
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
Names and Synonyms
- Astilbin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)- Synonym
- Astilbin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)- Synonym
- (2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- Taxifolin 3-rhamnoside Synonym
- Taxifolin 3-O-rhamnoside Synonym
- Dihydroquercetin 3-O-α-L-rhamnopyranoside Synonym
- Dihydroquercetin 3-rhamnoside Synonym
- (-)-(2R,3R)-Dihydroquercetin 3-O-α-L-rhamnoside Synonym
- Dihydroquercitrin Synonym
- (2R,3R)-Astilbin Synonym
- (2R,3R)-Dihydroquercetin 3-O-α-L-rhamnopyranoside Synonym
- Taxifolin 3-O-α-L-rhamnopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.40 g/mol | CAS Common Chemistry |
| 450.39600000000013 g/mol | RDKit | |
| 450.396 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 |
| 0.0381 | RDKit | |
| Molar Refractivity | 104.4711 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 450.1162115239999 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 = 450.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O11.
