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Atractylenolide I
CAS: 73069-13-3 | C15H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73069-13-3
Molecular Formula:
C15H18O2
Molecular Mass:
230.31 g/mol
Names and Synonyms:
Atractylenolide I
Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-
Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a-hexahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-
(4aS,8aS)-4a,5,6,7,8,8a-Hexahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(4H)-one
Atractylenolide I
Identifiers:
SMILES:
C=C1CCC[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChI:
InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
Key Properties
Melting Point
121-123 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 230.31 g/mol | CAS Common Chemistry |
| 230.30699999999996 g/mol | RDKit | |
| 230.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC3(C)CCCC(=C)C3CC2=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTVSGQPHMUYCRS-SWLSCSKDSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Atractylenolide I | 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 | 3.5099000000000027 | RDKit |
| Molar Refractivity | 66.08000000000003 | RDKit |
