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Molecule
Iridin
CAS: 491-74-7 · C24H26O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 491-74-7
- Molecular Formula
- C24H26O13
- Molecular Mass
- 522.46 g/mol
Identifiers
CAS Registry Number
491-74-7
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 Key
LNQCUTNLHUQZLR-OZJWLQQPSA-N
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
Names and Synonyms
- Iridin Common Name
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy- Synonym
- Iridin Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one Synonym
- Irigenin 7-β-D-glucopyranoside Synonym
- Irigenin 7-glucoside Synonym
- Irigenin 7-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.46 g/mol | CAS Common Chemistry |
| 522.4590000000003 g/mol | RDKit | |
| 522.459 g/mol | RDKit | |
| 552.374 g/mol | chempirical lib | |
| 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 |
| 197.74 Ų | RDKit | |
| 184.6 Ų | chempirical lib | |
| LogP | 0.07569999999999977 | RDKit |
| 0.0757 | RDKit | |
| Molar Refractivity | 125.30080000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 522.1373408919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 522.46 g/mol. Edit any field — others recompute live.
