Back to Search
Iridin
CAS: 491-74-7 | C24H26O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-74-7
Molecular Formula:
C24H26O13
Molecular Mass:
522.46 g/mol
Names and Synonyms:
Iridin
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-
Iridin
7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Irigenin 7-β-D-glucopyranoside
Irigenin 7-glucoside
Irigenin 7-O-β-D-glucopyranoside
Identifiers:
SMILES:
COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC
InChI:
InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
Key Properties
Melting Point
208 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.46 g/mol | CAS Common Chemistry |
| 522.4590000000003 g/mol | RDKit | |
| 522.1373408919999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iridin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LNQCUTNLHUQZLR-OZJWLQQPSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | Iridin | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 197.73999999999998 Ų | RDKit |
| LogP | 0.07569999999999977 | RDKit |
| Molar Refractivity | 125.30080000000002 | RDKit |
