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Molecule
Artemisinin
CAS: 63968-64-9 · C15H22O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63968-64-9
- Molecular Formula
- C15H22O5
- Molecular Mass
- 282.34 g/mol
Identifiers
CAS Registry Number
63968-64-9
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 Key
BLUAFEHZUWYNDE-NNWCWBAJSA-N
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
Names and Synonyms
- Artemisinin Common Name
- 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)- Synonym
- 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*)]- Synonym
- (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 Synonym
- Qing Hau Sau Synonym
- Artemisinin Synonym
- Arteannuin Synonym
- Qinghaosu Synonym
- Qing Hau Su Synonym
- (+)-Artemisinin Synonym
- Qinghosu Synonym
- (+)-Arteannuin Synonym
- (+)-Qinghaosu Synonym
- Huanghuahaosu Synonym
- Artemisine Synonym
- QHS Synonym
- NSC 369397 Synonym
- Artemef Synonym
- Artemisinine Synonym
- HC 101A Synonym
- ARTIVeda Synonym
- PulmoHeal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.33599999999996 g/mol | RDKit | |
| 282.336 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 |
| 53.99 Ų | RDKit | |
| LogP | 2.3949000000000007 | RDKit |
| 2.3949 | RDKit | |
| Molar Refractivity | 68.04700000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 282.146723804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 282.34 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
