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Molecule
Atractylenolide Iii
CAS: 73030-71-4 · C15H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73030-71-4
- Molecular Formula
- C15H20O3
- Molecular Mass
- 248.32 g/mol
Identifiers
CAS Registry Number
73030-71-4
SMILES
C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
InChI Key
FBMORZZOJSDNRQ-GLQYFDAESA-N
InChI
InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
Names and Synonyms
- Atractylenolide Iii Synonym
- Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-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-9a-hydroxy-3,8a-dimethyl-5-methylene-, [4aS-(4aα,8aβ,9aβ)]- Synonym
- (4aS,8aR,9aS)-4a,5,6,7,8,8a,9,9a-Octahydro-9a-hydroxy-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(4H)-one Synonym
- Atractylenolide III Synonym
- Codonolactone Synonym
- 8β-Hydroxyasterolide Synonym
- Atractylenolide β Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.32 g/mol | CAS Common Chemistry |
| 248.32199999999997 g/mol | RDKit | |
| 248.322 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(O)C(=C1C)CC3C(=C)CCCC3(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBMORZZOJSDNRQ-GLQYFDAESA-N | CAS Common Chemistry |
| Melting Point | 166-169 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Atractylenolide III | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.7047000000000008 | RDKit |
| 2.7047 | RDKit | |
| Molar Refractivity | 67.56380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 248.1412445 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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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 = 248.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O3.
