Back to Search
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
Names and Synonyms:
Helenin
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)-
Alantolactone
Helenin
4αH-Eudesma-5,11(13)-dien-12-oic acid, 8β-hydroxy-, γ-lactone
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)]-
(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
Alant camphor
Elecampane camphor
Eupatal
Inula camphor
(+)-Alantolactone
NSC 93131
NSC 333843
Identifiers:
SMILES:
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
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
Key Properties
Boiling Point
275 °C
CAS Common Chemistry
Melting Point
76 °C
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 | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999995 g/mol | RDKit | |
| 232.14632988 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 |
| Helenin | 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 |
| Molar Refractivity | 66.33200000000004 | RDKit |
