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Molecule
Schaftoside
CAS: 51938-32-0 · C26H28O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51938-32-0
- Molecular Formula
- C26H28O14
- Molecular Mass
- 564.50 g/mol
Identifiers
CAS Registry Number
51938-32-0
SMILES
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChI Key
MMDUKUSNQNWVET-VYUBKLCTSA-N
InChI
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Names and Synonyms
- Schaftoside Common Name
- 4H-1-Benzopyran-4-one, 8-α-L-arabinopyranosyl-6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- 8-α-L-Arabinopyranosyl-6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Schaftoside Synonym
- 6-C-β-D-Glucosyl-8-C-α-L-arabinosylapigenin Synonym
- Apigenin 8-C-α-L-arabinoside 6-C-β-D-glucoside Synonym
- Shaftoside Synonym
- Apigenin 6-C-β-D-glucoside 8-C-α-L-arabinoside Synonym
- Apigenin (8-C-α-L-arabinosyl) 6-C-β-D-glucopyranoside Synonym
- Apigenin 6-C-glucoside-8-C-arabinoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 564.50 g/mol | CAS Common Chemistry |
| 564.4960000000002 g/mol | RDKit | |
| 564.496 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MMDUKUSNQNWVET-VYUBKLCTSA-N | CAS Common Chemistry |
| Melting Point | 228 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Schaftoside | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 250.96999999999994 Ų | RDKit |
| 250.97 Ų | RDKit | |
| 247.06 Ų | chempirical lib | |
| LogP | -1.7543000000000006 | RDKit |
| -1.7543 | RDKit | |
| Molar Refractivity | 132.348 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 564.1479055759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 564.50 g/mol. Edit any field — others recompute live.
