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Artemisinin
CAS: 63968-64-9 | C15H22O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63968-64-9
Molecular Formula:
C15H22O5
Molecular Mass:
282.34 g/mol
Names and Synonyms:
Artemisinin
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12S,12aR)-
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, [3R-(3α,5aβ,6β,8aβ,9α,12β,12aR*)]-
(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one
Qing Hau Sau
Artemisinin
Arteannuin
Qinghaosu
Qing Hau Su
(+)-Artemisinin
Qinghosu
(+)-Arteannuin
(+)-Qinghaosu
Huanghuahaosu
Artemisine
QHS
NSC 369397
Artemef
Artemisinine
HC 101A
ARTIVeda
PulmoHeal
Identifiers:
SMILES:
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChI:
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
Key Properties
Melting Point
156-157 °C
CAS Common Chemistry
Density
1.30 g/cm³
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 | 282.34 g/mol | CAS Common Chemistry |
| 282.33599999999996 g/mol | RDKit | |
| 282.146723804 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.300 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC2OC3(OOC24C(CCC(C)C4CC3)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | Artemisinin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| LogP | 2.3949000000000007 | RDKit |
| Molar Refractivity | 68.04700000000005 | RDKit |
