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Tilianin
CAS: 4291-60-5 | C22H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4291-60-5
Molecular Formula:
C22H22O10
Molecular Mass:
446.41 g/mol
Names and Synonyms:
Tilianin
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-
Tilianin
7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Moldavoside
Acacetin 7-O-β-D-glucopyranoside
Acacetin 7-O-glucoside
Acacetin 7-glucoside
Astroside
7-O-β-D-Glucopyranosyl-4′-methylapigenin
Acacetin 7-O-β-D-glucoside
Apigenin-7-O-β-D-glucopyranoside-4′-O-methyl ether
Tilianine
Clerodendronone 1b
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChI:
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Key Properties
Melting Point
260-262 °C
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 | 446.41 g/mol | CAS Common Chemistry |
| 446.40800000000013 g/mol | RDKit | |
| 446.1212969039999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NLZCOTZRUWYPTP-MIUGBVLSSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C | CAS Common Chemistry |
| Name | Tilianin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 159.05 Ų | RDKit |
| LogP | 0.3528999999999997 | RDKit |
| Molar Refractivity | 110.53200000000001 | RDKit |
