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Molecule
Afzelin
CAS: 482-39-3 · C21H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 482-39-3
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
482-39-3
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
SOSLMHZOJATCCP-AEIZVZFYSA-N
InChI
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
Names and Synonyms
- Afzelin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Afzelin Synonym
- 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 3-rhamnoside Synonym
- Kaempferol 3-L-rhamnoside Synonym
- Afzeloside Synonym
- Kaempferol 3-O-rhamnoside Synonym
- Kaempferol 3-O-α-L-rhamnopyranoside Synonym
- Kaempferol 3-α-L-rhamnopyranoside Synonym
- Kaempferol 3-O-α-L-rhamnoside Synonym
- Kaempferin Synonym
- Kaempherol 3-O-α-L-rhamnopyranoside Synonym
- Kaempferol rhamnoside Synonym
- Kaempferol 3-(6-deoxy-L-mannopyranoside) Synonym
- Kaempherol 3-O-α-rhamnoside Synonym
- 3-O-α-L-Rhamnopyranosylkaempferol Synonym
- Kaempferol 3-O-rhamnopyranoside Synonym
- Kaempferol-3-α-L-rhamnose 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Afzelin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOSLMHZOJATCCP-AEIZVZFYSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Afzelin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 170.04999999999998 Ų | RDKit |
| 170.05 Ų | RDKit | |
| 166.14 Ų | chempirical lib | |
| LogP | 0.7830999999999995 | RDKit |
| 0.7831 | RDKit | |
| Molar Refractivity | 105.89780000000003 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
