Table 6.
Physicochemical properties of (−)-germacrene D, bicyclogermacrene, α-humulene, (−)-β-caryophyllene, and β-caryophyllene oxide.
| Property | Germacrene D | Bicyclo- germacrene |
α-Humulene | β-Caryophyllene | β-Caryophyllene Oxide |
|---|---|---|---|---|---|
| Formula | C15H24 | C15H24 | C15H24 | C15H24 | C15H24O |
| M.W. | 204.35 | 204.35 | 204.35 | 204.35 | 220.35 |
| Heavy atoms | 15 | 15 | 15 | 15 | 16 |
| Fraction Csp3 | 0.60 | 0.73 | 0.60 | 0.73 | 0.87 |
| Rotatable bonds | 1 | 0 | 0 | 0 | 0 |
| H-bond acceptors | 0 | 0 | 0 | 0 | 1 |
| H-bond donors | 0 | 0 | 0 | 0 | 0 |
| MR | 70.68 | 68.78 | 70.42 | 68.78 | 68.27 |
| tPSA | 0.00 | 0.00 | 0.00 | 0.00 | 12.53 |
| Log P | 4.30 | 4.15 | 4.26 | 4.24 | 3.68 |
Abbreviations: M.W., molecular weight (g/mol); MR, molar refractivity; tPSA, topological polar surface area (Å2); Log P, lipophilicity (consensus Log Po/w).