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Molecule
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
Identifiers
CAS Registry Number
552-57-8
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 Key
FKIYLTVJPDLUDL-SLNHTJRHSA-N
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
Names and Synonyms
- Apigenin 7-O-Rutinoside Common Name
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- Isorhoifolin Synonym
- Flavone, 4′,5,7-trihydroxy-, 7-β-rutinoside Synonym
- 7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Apigenin 7-rutinoside Synonym
- Apigenin 7-β-rutinoside Synonym
- Apigenin 7-O-β-D-glucopyranosyl-(6→1)-α-L-rhamnopyranoside Synonym
- 5,7,4′-Trihydroxyflavone 7-O-rutinoside Synonym
- Apigenin 7-O-rutinoside Synonym
- Apigenin 7-O-α-L-rhamnosyl-(1→6)-β-D-glucopyranoside Synonym
- Apigenin-7-O-β-D-rutinoside Synonym
- Apigenin-7-O-gluco(6′-1′′′) rhamnoside Synonym
- Apigenin 7-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.52 g/mol | CAS Common Chemistry |
| 578.5230000000004 g/mol | RDKit | |
| 578.523 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 |
| 228.97 Ų | RDKit | |
| 225.06 Ų | chempirical lib | |
| LogP | -1.0983000000000007 | RDKit |
| -1.0983 | RDKit | |
| Molar Refractivity | 136.86640000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 578.1635556399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 578.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O14.
