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Molecule
Glycitin
CAS: 40246-10-4 · C22H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40246-10-4
- Molecular Formula
- C22H22O10
- Molecular Mass
- 446.41 g/mol
Identifiers
CAS Registry Number
40246-10-4
SMILES
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
OZBAVEKZGSOMOJ-MIUGBVLSSA-N
InChI
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Names and Synonyms
- Glycitin Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy- Synonym
- 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one Synonym
- Glycitein 7-O-β-glucoside Synonym
- Glycitein 7-O-glucoside Synonym
- Glycitein-7-β-O-glucoside Synonym
- Glycitin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.41 g/mol | CAS Common Chemistry |
| 446.4080000000002 g/mol | RDKit | |
| 446.408 g/mol | RDKit | |
| 478.339 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycitin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZBAVEKZGSOMOJ-MIUGBVLSSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | Glycitin | 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 |
| 145.91 Ų | chempirical lib | |
| LogP | 0.3528999999999994 | RDKit |
| 0.3529 | RDKit | |
| Molar Refractivity | 110.53200000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 446.12129690399985 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
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MW = 446.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O10.
