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Molecule
Irigenin
CAS: 548-76-5 · C18H16O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 548-76-5
- Molecular Formula
- C18H16O8
- Molecular Mass
- 360.32 g/mol
Identifiers
CAS Registry Number
548-76-5
SMILES
COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC
InChI Key
TUGWPJJTQNLKCL-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
Names and Synonyms
- Irigenin Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy- Synonym
- Isoflavone, 3′,5,7-trihydroxy-4′,5′,6-trimethoxy- Synonym
- Irigenin Synonym
- 5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.32 g/mol | CAS Common Chemistry |
| 360.3180000000001 g/mol | RDKit | |
| 360.318 g/mol | RDKit | |
| 390.233 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Irigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUGWPJJTQNLKCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | Irigenin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 118.59 Ų | RDKit |
| LogP | 2.6026000000000007 | RDKit |
| 2.6026 | RDKit | |
| Molar Refractivity | 92.57040000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 360.08451747199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 360.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O8.
