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Molecule
Atractylon
CAS: 6989-21-5 · C15H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6989-21-5
- Molecular Formula
- C15H20O
- Molecular Mass
- 216.32 g/mol
Identifiers
CAS Registry Number
6989-21-5
SMILES
C=C1CCC[C@]2(C)Cc3occ(C)c3C[C@@H]12
InChI Key
TYPSVDGIQAOBAD-DZGCQCFKSA-N
InChI
InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1
Names and Synonyms
- Atractylon Common Name
- Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)- Synonym
- Naphtho[2,3-b]furan, 4,4aα,5,6,7,8,8a,9-octahydro-3,8aβ-dimethyl-5-methylene- Synonym
- Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)- Synonym
- Atractylone Synonym
- (4aS,8aR)-4,4a,5,6,7,8,8a,9-Octahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan Synonym
- Atractylon Synonym
- Atractyloxide Synonym
- Atractylol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.32 g/mol | CAS Common Chemistry |
| 216.32399999999998 g/mol | RDKit | |
| 216.324 g/mol | RDKit | |
| 217.332 g/mol | chempirical lib | |
| Canonical SMILES | O1C=C(C2=C1CC3(C)CCCC(=C)C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYPSVDGIQAOBAD-DZGCQCFKSA-N | CAS Common Chemistry |
| Melting Point | 61-63 °C | CAS Common Chemistry |
| Name | Atractylon | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 4.049220000000004 | RDKit |
| 4.0492 | RDKit | |
| 4.18 | chempirical lib | |
| Molar Refractivity | 65.44100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 216.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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.
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MW = 216.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O.
