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Molecule
Troxerutin
CAS: 7085-55-4 · C33H42O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7085-55-4
- Molecular Formula
- C33H42O19
- Molecular Mass
- 742.68 g/mol
Identifiers
CAS Registry Number
7085-55-4
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
IYVFNTXFRYQLRP-VVSTWUKXSA-N
InChI
InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1
Names and Synonyms
- Troxerutin Common Name
- Z 6000 Synonym
- 4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)- Synonym
- Flavone, 3,5-dihydroxy-3′,4′,7-tris(2-hydroxyethoxy)-, 3-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside] Synonym
- 2-[3,4-Bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-4H-1-benzopyran-4-one Synonym
- 3′,4′,7-Tris(hydroxyethyl)rutin Synonym
- Troxerutin Synonym
- Vitamin P4 Synonym
- 3,5-Dihydroxy-3′,4′,7-tris(2-hydroxyethoxy)flavone 3-rutinoside Synonym
- 3′,4′,7-Tri-O-(β-hydroxyethyl)rutoside Synonym
- Tris(hydroxyethyl)rutoside Synonym
- Venoruton P4 Synonym
- Tris-O-(β-hydroxyethyl)rutoside Synonym
- Factor P-Zyma Synonym
- Rufen-P4 Synonym
- Tris(hydroxyethyl)rutin Synonym
- Tris-O-(2-hydroxyethyl)rutin Synonym
- TriHER Synonym
- Troxerutine Synonym
- Ruven Synonym
- Vastribil Synonym
- THR Synonym
- Trioxyethylrutin Synonym
- Veinamitol Synonym
- Veniten Synonym
- Posorutin Synonym
- Troxevazin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 742.68 g/mol | CAS Common Chemistry |
| 742.6800000000007 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC4=CC(OCCO)=CC(O)=C14)C=5C=CC(OCCO)=C(OCCO)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYVFNTXFRYQLRP-VVSTWUKXSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Troxerutin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 297.12 Ų | RDKit |
| 293.21 Ų | chempirical lib | |
| LogP | -2.6905999999999968 | RDKit |
| -2.6906 | RDKit | |
| Molar Refractivity | 172.94399999999976 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 742.2320291240002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 742.68 g/mol. Edit any field — others recompute live.
