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Molecule
Kaempferol 3-O-Rutinoside
CAS: 17650-84-9 · C27H30O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17650-84-9
- Molecular Formula
- C27H30O15
- Molecular Mass
- 594.52 g/mol
Identifiers
CAS Registry Number
17650-84-9
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
RTATXGUCZHCSNG-QHWHWDPRSA-N
InChI
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Names and Synonyms
- Kaempferol 3-O-Rutinoside Synonym
- 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Nicotiflorin Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-, 3-rhamnoglucoside Synonym
- 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 3-rhamnoglucoside Synonym
- Nicotiflorine Synonym
- Kaempferol 3-rutinoside Synonym
- Kaempferol 3-β-rutinoside Synonym
- Kaempferol 3-O-β-rutinoside Synonym
- Nicotifloroside Synonym
- Kaempferol 3-O-rutinoside Synonym
- Kaempferol 3-O-[α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside] Synonym
- Kaempferol 3-O-β-D-rutinoside Synonym
- Nicotifiorin Synonym
- Kaempferol 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside Synonym
- Kaempferol 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside Synonym
- Kaempferol 3-O-α-rhamnopyranosyl-(1→6)-β-glucopyranoside Synonym
- 6′′-O-α-L-Rhamnopyranosylastragalin Synonym
- Nicotoflorin Synonym
- Kaempferol 3-O-α-rhamnopyranosyl-(1′′′→6′′)-β-glucopyranoside Synonym
- Kaempferol-3-O-[6-O-(α-L-rhamnopyranosyl)]-β-D-glucoside Synonym
- Aromadendrin 3-O-rutinoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.52 g/mol | CAS Common Chemistry |
| 594.5220000000004 g/mol | RDKit | |
| 594.522 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C | CAS Common Chemistry |
| Name | Kaempferol 3-O-rutinoside | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 249.19999999999996 Ų | RDKit |
| 249.2 Ų | RDKit | |
| 245.29 Ų | chempirical lib | |
| LogP | -1.3927000000000005 | RDKit |
| -1.3927 | RDKit | |
| Molar Refractivity | 138.53120000000004 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...
10 ppm
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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.
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MW = 594.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O15.
