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Malonylgenistin
CAS: 51011-05-3 | C24H22O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51011-05-3
Molecular Formula:
C24H22O13
Molecular Mass:
518.43 g/mol
Names and Synonyms:
Malonylgenistin
4H-1-Benzopyran-4-one, 7-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)-
Propanedioic acid, 6′-ester with 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
7-[[6-O-(Carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Genistin malonate
6′′-O-Malonylgenistin
Genistin 6′′-O-malonate
7-O-Glucosyl-6′′-malonyl genistein
Malonylgenistin
Genistein-7-O-β-D-glucosyl-6′′-O-malonate
Genistein-7-O-β-D-glucoside-6"-O-malonate
Identifiers:
SMILES:
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1
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 | 518.43 g/mol | CAS Common Chemistry |
| 518.4270000000002 g/mol | RDKit | |
| 518.1060407639999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRAUJUKWSKMNJY-RSEYPYQYSA-N | CAS Common Chemistry |
| Name | Malonylgenistin | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 213.42 Ų | RDKit |
| LogP | 0.07549999999999951 | RDKit |
| Molar Refractivity | 121.7708 | RDKit |
