Back to Search
Molecule
Avicularin
CAS: 572-30-5 · C20H18O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 572-30-5
- Molecular Formula
- C20H18O11
- Molecular Mass
- 434.35 g/mol
Identifiers
CAS Registry Number
572-30-5
SMILES
O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
BDCDNTVZSILEOY-UXYNSRGZSA-N
InChI
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
Names and Synonyms
- Avicularin Synonym
- 4H-1-Benzopyran-4-one, 3-(α-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- Synonym
- Avicularin Synonym
- 3-(α-L-Arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- Avicularoside Synonym
- Quercetin 3-α-L-arabinofuranoside Synonym
- Avicularine Synonym
- Quercetin 3-O-α-L-arabinofuranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.35 g/mol | CAS Common Chemistry |
| 434.3530000000002 g/mol | RDKit | |
| 434.353 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Avicularin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDCDNTVZSILEOY-UXYNSRGZSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | Avicularin | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | 0.10019999999999951 | RDKit |
| 0.1002 | RDKit | |
| Molar Refractivity | 102.96759999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 434.0849113959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 434.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O11.
