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Molecule
Atractylenolide Ii
CAS: 73069-14-4 · C15H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73069-14-4
- Molecular Formula
- C15H20O2
- Molecular Mass
- 232.32 g/mol
Identifiers
CAS Registry Number
73069-14-4
SMILES
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChI Key
OQYBLUDOOFOBPO-KCQAQPDRSA-N
InChI
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1
Names and Synonyms
- Atractylenolide Ii Synonym
- Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)- Synonym
- Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-3,8a-dimethyl-5-methylene-, [4aS-(4aα,8aβ,9aβ)]- Synonym
- (4aS,8aR,9aS)-4a,5,6,7,8,8a,9,9a-Octahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(4H)-one Synonym
- Atractylenolide II Synonym
- Asterolide Synonym
- Eudesma-4(15),7(11)-dien-8α,12-olide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999995 g/mol | RDKit | |
| 232.323 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C(=C1C)CC3C(=C)CCCC3(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OQYBLUDOOFOBPO-KCQAQPDRSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Atractylenolide II | 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 | 3.3847000000000023 | RDKit |
| 3.3847 | RDKit | |
| Molar Refractivity | 66.40200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | 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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| 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.
External Resources
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MW = 232.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O2.
