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Molecule
Diosmin
CAS: 520-27-4 · C28H32O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 520-27-4
- Molecular Formula
- C28H32O15
- Molecular Mass
- 608.55 g/mol
Identifiers
CAS Registry Number
520-27-4
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChI Key
GZSOSUNBTXMUFQ-YFAPSIMESA-N
InChI
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Names and Synonyms
- Diosmin Common Name
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)- Synonym
- Diosmin Synonym
- 7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Diosmetin 7-β-rutinoside Synonym
- 3′,5,7-Trihydroxy-4′-methoxyflavone 7-O-rutinoside Synonym
- Diosmine Synonym
- Diosmetin 7-rutinoside Synonym
- Venosmine Synonym
- Diosmetin 7-O-rhamnosyl(1→6)-glucoside Synonym
- Insuven Synonym
- Diosmil Synonym
- Diovenor Synonym
- Ven-Detrex Synonym
- Litosmil Synonym
- Buchu resin Synonym
- Hemerven Synonym
- Flebosten Synonym
- Barosmin Synonym
- Varinon Synonym
- Diosven Synonym
- Flebosmil Synonym
- Tovene Synonym
- Dioven Synonym
- Venex 500 Synonym
- 3′,5-Dihydroxyl-4′-methoxylflavanone-7-O-α-L-rhamnosyl (1→6)-β-D-glucopyranoside Synonym
- Diosmetin 7-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside Synonym
- Diosmetin 7-O-rutinoside Synonym
- Phlebodia Synonym
- Flebodia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.55 g/mol | CAS Common Chemistry |
| 608.5490000000002 g/mol | RDKit | |
| 608.549 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(OC)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GZSOSUNBTXMUFQ-YFAPSIMESA-N | CAS Common Chemistry |
| Melting Point | 274 °C (decomp) | CAS Common Chemistry |
| Name | Diosmin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 238.19999999999996 Ų | RDKit |
| 238.2 Ų | RDKit | |
| 234.29 Ų | chempirical lib | |
| LogP | -1.0897 | RDKit |
| Molar Refractivity | 143.41840000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 608.1741203239999 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
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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 = 608.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H32O15.
