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Α-Dihydroartemisinin
CAS: 81496-81-3 | C15H24O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81496-81-3
Molecular Formula:
C15H24O5
Molecular Mass:
284.35 g/mol
Names and Synonyms:
Α-Dihydroartemisinin
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)-
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*)]-
(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
α-Dihydroartemisinin
DHQHS 1
Identifiers:
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:
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
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 | 284.35 g/mol | CAS Common Chemistry |
| 284.352 g/mol | RDKit | |
| 284.162373868 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 |
| LogP | 2.1867 | RDKit |
| Molar Refractivity | 69.04680000000005 | RDKit |
