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Β-Anhydroicaritin
CAS: 38226-86-7 | C21H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38226-86-7
Molecular Formula:
C21H20O6
Molecular Mass:
368.39 g/mol
Names and Synonyms:
Β-Anhydroicaritin
4H,8H-Benzo[1,2-b:3,4-b′]dipyran-4-one, 9,10-dihydro-3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-
9,10-Dihydro-3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b′]dipyran-4-one
Icaritin, β-anhydro-
β-Anhydroicaritin
Cycloicaritin
Anhydroicaritin
3,5-Dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
Identifiers:
SMILES:
COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1
InChI:
InChI=1S/C21H20O6/c1-21(2)9-8-13-15(27-21)10-14(22)16-17(23)18(24)19(26-20(13)16)11-4-6-12(25-3)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3
Key Properties
Melting Point
222-223 °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 | 368.39 g/mol | CAS Common Chemistry |
| 368.38500000000016 g/mol | RDKit | |
| 368.12598836 g/mol | RDKit | |
| 368.385 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC=2C1=C(O)C=C3OC(C)(C)CCC32)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O6/c1-21(2)9-8-13-15(27-21)10-14(22)16-17(23)18(24)19(26-20(13)16)11-4-6-12(25-3)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPCHTBBOSVKORE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | β-Anhydroicaritin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| 89.13 Ų | RDKit | |
| 85.22 Ų | chempirical lib | |
| LogP | 3.983400000000004 | RDKit |
| 3.9834 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 100.82960000000003 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib |
Related Molecules
Other compounds with formula C21H20O6
