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Molecule
Malonylgenistin
CAS: 51011-05-3 · C24H22O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51011-05-3
- Molecular Formula
- C24H22O13
- Molecular Mass
- 518.43 g/mol
Identifiers
CAS Registry Number
51011-05-3
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 Key
FRAUJUKWSKMNJY-RSEYPYQYSA-N
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
Names and Synonyms
- Malonylgenistin Common Name
- 4H-1-Benzopyran-4-one, 7-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)- Synonym
- Propanedioic acid, 6′-ester with 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- 7-[[6-O-(Carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Genistin malonate Synonym
- 6′′-O-Malonylgenistin Synonym
- Genistin 6′′-O-malonate Synonym
- 7-O-Glucosyl-6′′-malonyl genistein Synonym
- Malonylgenistin Synonym
- Genistein-7-O-β-D-glucosyl-6′′-O-malonate Synonym
- Genistein-7-O-β-D-glucoside-6"-O-malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.43 g/mol | CAS Common Chemistry |
| 518.4270000000002 g/mol | RDKit | |
| 518.427 g/mol | RDKit | |
| 548.342 g/mol | chempirical lib | |
| 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 |
| 200.28 Ų | chempirical lib | |
| LogP | 0.07549999999999951 | RDKit |
| 0.0755 | RDKit | |
| Molar Refractivity | 121.7708 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 518.1060407639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 518.43 g/mol. Edit any field — others recompute live.
