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Saponarin
CAS: 20310-89-8 | C27H30O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20310-89-8
Molecular Formula:
C27H30O15
Molecular Mass:
594.52 g/mol
Names and Synonyms:
Saponarin
4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
Saponarin
6-β-D-Glucopyranosyl-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Isovitexin 7-β-D-glucopyranoside
Petrocomoside
6-C-Glucosyl-7-O-glucosylapigenin
Isovitexin 7-glucoside
7-O-Glucosylisovitexin
Isovitexin 7-β-D-glucoside
Apigenin 6-C-glucosyl-7-O-glucoside
Apigenin-6-C-glucoside-7-O-glucoside
Identifiers:
SMILES:
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChI:
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
Key Properties
Melting Point
210-215 °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 | 594.52 g/mol | CAS Common Chemistry |
| 594.5220000000003 g/mol | RDKit | |
| 594.15847026 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Saponarin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(=C(O)C12)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HGUVPEBGCAVWID-KETMJRJWSA-N | CAS Common Chemistry |
| Melting Point | 210-215 °C | CAS Common Chemistry |
| Name | Saponarin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 260.19999999999993 Ų | RDKit |
| LogP | -2.4352000000000005 | RDKit |
| Molar Refractivity | 138.36500000000004 | RDKit |
