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Apigenin 7-O-Rutinoside
CAS: 552-57-8 | C27H30O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552-57-8
Molecular Formula:
C27H30O14
Molecular Mass:
578.52 g/mol
Names and Synonyms:
Apigenin 7-O-Rutinoside
4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
Isorhoifolin
Flavone, 4′,5,7-trihydroxy-, 7-β-rutinoside
7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Apigenin 7-rutinoside
Apigenin 7-β-rutinoside
Apigenin 7-O-β-D-glucopyranosyl-(6→1)-α-L-rhamnopyranoside
5,7,4′-Trihydroxyflavone 7-O-rutinoside
Apigenin 7-O-rutinoside
Apigenin 7-O-α-L-rhamnosyl-(1→6)-β-D-glucopyranoside
Apigenin-7-O-β-D-rutinoside
Apigenin-7-O-gluco(6′-1′′′) rhamnoside
Apigenin 7-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside
Identifiers:
SMILES:
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Key Properties
Melting Point
262-264 °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 | 578.52 g/mol | CAS Common Chemistry |
| 578.5230000000004 g/mol | RDKit | |
| 578.1635556399999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKIYLTVJPDLUDL-SLNHTJRHSA-N | CAS Common Chemistry |
| Melting Point | 262-264 °C | CAS Common Chemistry |
| Name | Apigenin 7-O-rutinoside | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 228.96999999999997 Ų | RDKit |
| LogP | -1.0983000000000007 | RDKit |
| Molar Refractivity | 136.86640000000003 | RDKit |
