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Costunolide
CAS: 553-21-9 | C15H20O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
553-21-9
Molecular Formula:
C15H20O2
Molecular Mass:
232.32 g/mol
Names and Synonyms:
Costunolide
Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)-
Costunolid
(+)-Costunolide
NSC 106404
Germacra-1(10),4,11(13)-trien-12-oic acid, 6α-hydroxy-, γ-lactone, (E,E)-
Costunolide
Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]-
(3aS,6E,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one
Costus lactone
Identifiers:
SMILES:
C=C1C(=O)O[C@@H]2/C=C(C)CC/C=C(C)CC[C@@H]12
InChI:
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
Key Properties
Melting Point
106-107 °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 | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999992 g/mol | RDKit | |
| 232.14632988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Costunolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2C=C(C)CCC=C(C)CCC2C1=C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRYLQFBHBWLLLL-AHNJNIBGSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | (+)-Costunolide | CAS Common Chemistry |
| Costunolide | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.5508000000000024 | RDKit |
| Molar Refractivity | 68.49200000000003 | RDKit |
