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Molecule
Icaritin
CAS: 118525-40-9 · C21H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118525-40-9
- Molecular Formula
- C21H20O6
- Molecular Mass
- 368.39 g/mol
Identifiers
CAS Registry Number
118525-40-9
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChI Key
TUUXBSASAQJECY-UHFFFAOYSA-N
InChI
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
Names and Synonyms
- Icaritin Synonym
- 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)- Synonym
- 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- Synonym
- 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Icaritin Synonym
- AF 40 Synonym
- 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.39 g/mol | CAS Common Chemistry |
| 368.3850000000001 g/mol | RDKit | |
| 368.385 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC=2C1=C(O)C=C(O)C2CC=C(C)C)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUUXBSASAQJECY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-239.5 °C | CAS Common Chemistry |
| Name | Icaritin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 4.094100000000004 | RDKit |
| 4.0941 | RDKit | |
| Molar Refractivity | 102.60140000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 368.12598835999995 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 = 368.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O6.
