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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
Names and Synonyms:
Atractylenolide Iii
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)-
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)]-
(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
Atractylenolide III
Codonolactone
8β-Hydroxyasterolide
Atractylenolide β
Identifiers:
SMILES:
C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
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
Key Properties
Melting Point
166-169 °C @ Solvent: Chloroform
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 |
| 248.32199999999997 g/mol | RDKit | |
| 248.1412445 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 |
| Molar Refractivity | 67.56380000000003 | RDKit |
