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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
Names and Synonyms:
Glycitin
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-
7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Glycitein 7-O-β-glucoside
Glycitein 7-O-glucoside
Glycitein-7-β-O-glucoside
Glycitin
Identifiers:
SMILES:
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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
Key Properties
Melting Point
203-204 °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 |
| 446.4080000000002 g/mol | RDKit | |
| 446.12129690399985 g/mol | RDKit | |
| 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 |
| LogP | 0.3528999999999994 | RDKit |
| Molar Refractivity | 110.53200000000001 | RDKit |
