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Molecule
Arteether
CAS: 75887-54-6 · C17H28O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75887-54-6
- Molecular Formula
- C17H28O5
- Molecular Mass
- 312.41 g/mol
Identifiers
CAS Registry Number
75887-54-6
SMILES
CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChI Key
NLYNIRQVMRLPIQ-XQLAAWPRSA-N
InChI
InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
Names and Synonyms
- Arteether Common Name
- 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)- Synonym
- 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, [3R-(3α,5aβ,6β,8aβ,9α,10α,12β,12aR*)]- Synonym
- (3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin Synonym
- SM 227 Synonym
- Arteether Synonym
- β-Arteether Synonym
- Artemotil Synonym
- Dihydroqinghaosu ethyl ether Synonym
- Dihydroartemisinin ethyl ether Synonym
- NSC 665971 Synonym
- β-Dihydroartemisinin ethyl ether Synonym
- (+)-Arteether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.41 g/mol | CAS Common Chemistry |
| 312.406 g/mol | RDKit | |
| Canonical SMILES | O1OC23C4OC(OCC)C(C)C3CCC(C)C2CCC1(O4)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NLYNIRQVMRLPIQ-XQLAAWPRSA-N | CAS Common Chemistry |
| Melting Point | 80-82 °C | CAS Common Chemistry |
| Name | Arteether | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.150000000000006 Ų | RDKit |
| 46.15 Ų | RDKit | |
| LogP | 3.230900000000002 | RDKit |
| 3.2309 | RDKit | |
| Molar Refractivity | 78.45400000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 312.193673996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 312.41 g/mol. Edit any field — others recompute live.
