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Arglabin
CAS: 84692-91-1 | C15H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84692-91-1
Molecular Formula:
C15H18O3
Molecular Mass:
246.31 g/mol
Names and Synonyms:
Arglabin
3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, (3aR,4aS,6aS,9aS,9bR)-
3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, [4aS-(3aS*,4aα,6aα,9aβ,9bα)]-
(3aR,4aS,6aS,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a-dimethyl-7-methylene-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one
Arglabin
(+)-Arglabin
Arglabine
Identifiers:
SMILES:
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12
InChI:
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1
Key Properties
Melting Point
100-102 °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 | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999993 g/mol | RDKit | |
| 246.125594436 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Arglabin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2C(C1=C)CCC3(OC43CC=C(C)C24)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVJYAKBJSGRTHA-CUZKYEQNSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | Arglabin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 2.3719 | RDKit |
| Molar Refractivity | 65.82900000000004 | RDKit |
