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Parthenolide
CAS: 20554-84-1 | C15H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20554-84-1
Molecular Formula:
C15H20O3
Molecular Mass:
248.32 g/mol
Names and Synonyms:
Parthenolide
Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bR)-
Germacra-1(10),11(13)-dien-12-oic acid, 4,5α-epoxy-6β-hydroxy-, γ-lactone
Parthenolide
(1aR,4E,7aS,10aS,10bR)-2,3,6,7,7a,8,10a,10b-Octahydro-1a,5-dimethyl-8-methyleneoxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
(-)-Parthenolide
Identifiers:
SMILES:
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(C)CC[C@@H]12
InChI:
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
Key Properties
Melting Point
115-116 °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 | 248.32 g/mol | CAS Common Chemistry |
| 248.32199999999992 g/mol | RDKit | |
| 248.1412445 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Parthenolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2C3OC3(C)CCC=C(C)CCC2C1=C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KTEXNACQROZXEV-PVLRGYAZSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | (-)-Parthenolide | CAS Common Chemistry |
| Parthenolide | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 2.7620000000000013 | RDKit |
| Molar Refractivity | 68.01300000000003 | RDKit |
