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Molecule
Tilianin
CAS: 4291-60-5 · C22H22O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4291-60-5
- Molecular Formula
- C22H22O10
- Molecular Mass
- 446.41 g/mol
Identifiers
CAS Registry Number
4291-60-5
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 Key
NLZCOTZRUWYPTP-MIUGBVLSSA-N
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
Names and Synonyms
- Tilianin Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)- Synonym
- Tilianin Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Moldavoside Synonym
- Acacetin 7-O-β-D-glucopyranoside Synonym
- Acacetin 7-O-glucoside Synonym
- Acacetin 7-glucoside Synonym
- Astroside Synonym
- 7-O-β-D-Glucopyranosyl-4′-methylapigenin Synonym
- Acacetin 7-O-β-D-glucoside Synonym
- Apigenin-7-O-β-D-glucopyranoside-4′-O-methyl ether Synonym
- Tilianine Synonym
- Clerodendronone 1b Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.41 g/mol | CAS Common Chemistry |
| 446.40800000000013 g/mol | RDKit | |
| 446.408 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 |
| 155.14 Ų | chempirical lib | |
| LogP | 0.3528999999999997 | RDKit |
| 0.3529 | RDKit | |
| Molar Refractivity | 110.53200000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 446.1212969039999 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.
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MW = 446.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O10.
