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Molecule
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
Identifiers
CAS Registry Number
20310-89-8
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 Key
HGUVPEBGCAVWID-KETMJRJWSA-N
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
Names and Synonyms
- Saponarin Synonym
- 4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- Saponarin Synonym
- 6-β-D-Glucopyranosyl-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Isovitexin 7-β-D-glucopyranoside Synonym
- Petrocomoside Synonym
- 6-C-Glucosyl-7-O-glucosylapigenin Synonym
- Isovitexin 7-glucoside Synonym
- 7-O-Glucosylisovitexin Synonym
- Isovitexin 7-β-D-glucoside Synonym
- Apigenin 6-C-glucosyl-7-O-glucoside Synonym
- Apigenin-6-C-glucoside-7-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.52 g/mol | CAS Common Chemistry |
| 594.5220000000003 g/mol | RDKit | |
| 594.522 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 |
| 260.2 Ų | RDKit | |
| 256.29 Ų | chempirical lib | |
| LogP | -2.4352000000000005 | RDKit |
| -2.4352 | RDKit | |
| Molar Refractivity | 138.36500000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 594.15847026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 594.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O15.
