Back to Search
Molecule
Isoorientin
CAS: 4261-42-1 · C21H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4261-42-1
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
4261-42-1
SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChI Key
ODBRNZZJSYPIDI-VJXVFPJBSA-N
InChI
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
Names and Synonyms
- Isoorientin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-β-D-glucopyranosyl-5,7-dihydroxy- Synonym
- Isoorientin Synonym
- 2-(3,4-Dihydroxyphenyl)-6-β-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- Homoorientin Synonym
- Lutonaretin Synonym
- Lespecapitioside Synonym
- Lespecapitoside Synonym
- Luteolin 6-C-glucoside Synonym
- Luteolin 6-C-β-D-glucopyranoside Synonym
- Flavone, 6-β-D-glucopyranosyl-3′,4′,5,7-tetrahydroxy- Synonym
- 3′,4′,5,7-Tetrahydroxy-6-C-glucopyranosylflavone Synonym
- Luteolin 6-C-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.3800000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoorientin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N | CAS Common Chemistry |
| Melting Point | 236-237 °C (decomp) | CAS Common Chemistry |
| Name | Isoorientin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 201.27999999999997 Ų | RDKit |
| 201.28 Ų | RDKit | |
| 197.37 Ų | chempirical lib | |
| LogP | -0.20270000000000032 | RDKit |
| -0.2027 | RDKit | |
| Molar Refractivity | 107.2994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 448.1005614599999 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 = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
