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Artemisinic Acid
CAS: 80286-58-4 | C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80286-58-4
Molecular Formula:
C15H22O2
Molecular Mass:
234.34 g/mol
Names and Synonyms:
Artemisinic Acid
1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-α-methylene-, (1R,4R,4aS,8aR)-
1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-α-methylene-, [1R-(1α,4β,4aβ,8aβ)]-
(1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-α-methylene-1-naphthaleneacetic acid
Artemisic acid
Qing Hau acid
Artemisininic acid
Arteannuic acid
Arteannuinic acid
Artemisinic acid
Qing Hao acid
Identifiers:
SMILES:
C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChI:
InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1
Key Properties
Melting Point
135 °C
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 | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999997 g/mol | RDKit | |
| 234.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=C)C1CCC(C)C2CCC(=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLQMEXSCSAIXGB-SAXRGWBVSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | Artemisinic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.645800000000003 | RDKit |
| Molar Refractivity | 68.63480000000004 | RDKit |
