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Molecule
Rutin
CAS: 153-18-4 · C27H30O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153-18-4
- Molecular Formula
- C27H30O16
- Molecular Mass
- 610.52 g/mol
Identifiers
CAS Registry Number
153-18-4
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)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
IKGXIBQEEMLURG-NVPNHPEKSA-N
InChI
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Names and Synonyms
- Rutin Synonym
- 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- Synonym
- Rutin Synonym
- Ilixanthin Synonym
- Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, (6-O-α-L-rhamnosyl-β-D-glucoside) Synonym
- 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- C.I. 75730 Synonym
- Birutan Synonym
- Eldrin Synonym
- Globulariacitrin Synonym
- Melin Synonym
- Myrticalorin Synonym
- Myrticolorin Synonym
- Myticolorin Synonym
- Osyritin Synonym
- Osyritrin Synonym
- Oxyritin Synonym
- 3,3′,4′,5,7-Pentahydroxyflavone 3-rutinoside Synonym
- Phytomelin Synonym
- Quercetin 3-rutinoside Synonym
- Rutabion Synonym
- Rutinic acid Synonym
- Rutoside Synonym
- Sophorin Synonym
- Tanrutin Synonym
- Violaquercitrin Synonym
- 3-Rutinosylquercetin Synonym
- Quercetin 3-β-rutinoside Synonym
- Quercetin 3-O-β-D-rutinoside Synonym
- Globularicitrin Synonym
- Paliuroside Synonym
- Rutosid Synonym
- Quercetin 3-O-rutinoside Synonym
- 5,7,3′,4′-Tetrahydroxyflavonol-3-O-rutinoside Synonym
- 3,3′,4′,5,7-Pentahydroxyflavone 3-O-rutinoside Synonym
- Quercetin 3-O-β-rutinoside Synonym
- Quercetin 3-rhamnoglucoside Synonym
- Violaquercetrin Synonym
- Ilixathin Synonym
- NSC 9220 Synonym
- Quercetin 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside Synonym
- Rutozid Synonym
- 3-O-Rutinosylquercetin Synonym
- Novarrutina Synonym
- Quercetin 3-O-α-rhamnopyranosyl(1→6)-β-glucopyranoside Synonym
- Yunxianggan Synonym
- Quercetin 3-O-α-rhamnopyranosyl(1′′→6′)-β-D-glucopyranoside Synonym
- Rutine Synonym
- Quercetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside Synonym
- Quercetin 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside Synonym
- Quercetin rutinoside Synonym
- Quercetin 3-O-α-rhamnopyranosyl-(1′′′→6′′)-β-glucopyranoside Synonym
- Quercetin 6-O-α-L-rhamnosyl-β-D-glucoside Synonym
- Quercetin 3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranoside) Synonym
- TCI-R 0035 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.52 g/mol | CAS Common Chemistry |
| 610.5210000000004 g/mol | RDKit | |
| 610.521 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rutin | CAS Common Chemistry |
| 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)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Rutin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 269.42999999999995 Ų | RDKit |
| 269.43 Ų | RDKit | |
| 265.52 Ų | chempirical lib | |
| LogP | -1.6871000000000003 | RDKit |
| -1.6871 | RDKit | |
| Molar Refractivity | 140.19600000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 610.15338488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 610.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O16.
