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Molecule
Linarin
CAS: 480-36-4 · C28H32O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-36-4
- Molecular Formula
- C28H32O14
- Molecular Mass
- 592.55 g/mol
Identifiers
CAS Registry Number
480-36-4
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)cc1
InChI Key
YFVGIJBUXMQFOF-PJOVQGMDSA-N
InChI
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Names and Synonyms
- Linarin Synonym
- Acaciin Synonym
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)- Synonym
- Linarin Synonym
- 7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Buddleoflavonoloside Synonym
- Linarigenin glycoside Synonym
- Acacetin 7-O-rutinoside Synonym
- Buddleoside Synonym
- Acacetin-7-O-β-D-rutinoside Synonym
- Acacetin 7-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside Synonym
- 5-Hydroxy-4′-methoxyflavone-7-O-rutinoside Synonym
- Acacetin-7-O-(6′′-O-rhamnose)-β-D-glucoside Synonym
- Linarine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 592.55 g/mol | CAS Common Chemistry |
| 592.5500000000002 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)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YFVGIJBUXMQFOF-PJOVQGMDSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | Linarin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 217.96999999999997 Ų | RDKit |
| 217.97 Ų | RDKit | |
| 214.06 Ų | chempirical lib | |
| LogP | -0.7952999999999999 | RDKit |
| -0.7953 | RDKit | |
| Molar Refractivity | 141.75359999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 592.1792057039999 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 |
|---|
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 = 592.55 g/mol. Edit any field — others recompute live.
