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Molecule
Helenin
CAS: 546-43-0 · C15H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 546-43-0
- Molecular Formula
- C15H20O2
- Molecular Mass
- 232.32 g/mol
Identifiers
CAS Registry Number
546-43-0
SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
InChI Key
PXOYOCNNSUAQNS-AGNJHWRGSA-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/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
Names and Synonyms
- Helenin Common Name
- Alantolactone Synonym
- Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)- Synonym
- Helenin Synonym
- 4αH-Eudesma-5,11(13)-dien-12-oic acid, 8β-hydroxy-, γ-lactone Synonym
- Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3aα,5β,8aβ,9aα)]- Synonym
- (3aR,5S,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one Synonym
- Alant camphor Synonym
- Elecampane camphor Synonym
- Eupatal Synonym
- Inula camphor Synonym
- (+)-Alantolactone Synonym
- NSC 93131 Synonym
- NSC 333843 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Helenin | CAS Common Chemistry |
| Boiling Point | 275 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C | 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/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PXOYOCNNSUAQNS-AGNJHWRGSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | (+)-Alantolactone | 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 | 3.2406000000000024 | RDKit |
| 3.2406 | RDKit | |
| Molar Refractivity | 66.33200000000004 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
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.
