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Molecule
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
Identifiers
CAS Registry Number
553-21-9
SMILES
C=C1C(=O)O[C@@H]2/C=C(C)CC/C=C(C)CC[C@@H]12
InChI Key
HRYLQFBHBWLLLL-AHNJNIBGSA-N
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
Names and Synonyms
- Costunolide Common Name
- Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)- Synonym
- Costunolid Synonym
- (+)-Costunolide Synonym
- NSC 106404 Synonym
- Germacra-1(10),4,11(13)-trien-12-oic acid, 6α-hydroxy-, γ-lactone, (E,E)- Synonym
- Costunolide Synonym
- Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]- Synonym
- (3aS,6E,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one Synonym
- Costus lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999992 g/mol | RDKit | |
| 232.323 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 |
| 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 |
| 3.5508 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 68.49200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 232.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 232.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O2.
