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Molecule
Α-Dihydroartemisinin
CAS: 81496-81-3 · C15H24O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81496-81-3
- Molecular Formula
- C15H24O5
- Molecular Mass
- 284.35 g/mol
Identifiers
CAS Registry Number
81496-81-3
SMILES
C[C@H]1[C@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChI Key
BJDCWCLMFKKGEE-KDTBHNEXSA-N
InChI
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1
Names and Synonyms
- Α-Dihydroartemisinin Synonym
- 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10R,12R,12aR)- Synonym
- 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, [3R-(3α,5aβ,6β,8aβ,9α,10β,12β,12aR*)]- Synonym
- (3R,5aS,6R,8aS,9R,10R,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol Synonym
- α-Dihydroartemisinin Synonym
- DHQHS 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.35 g/mol | CAS Common Chemistry |
| 284.352 g/mol | RDKit | |
| Canonical SMILES | OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJDCWCLMFKKGEE-KDTBHNEXSA-N | CAS Common Chemistry |
| Name | α-Dihydroartemisinin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.150000000000006 Ų | RDKit |
| 57.15 Ų | RDKit | |
| LogP | 2.1867 | RDKit |
| Molar Refractivity | 69.04680000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 284.162373868 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 |
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200 ppm
180
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20
0 ppm
| 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 = 284.35 g/mol. Edit any field — others recompute live.
