trans-Sabinyl acetate
CNP0184389.2 · C12H18O2 · View on COCONUT ↗
Identifiers
| Name | trans-Sabinyl acetate |
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| IUPAC Name | [(1~{R},3~{S})-1-isopropyl-4-methylene-3-bicyclo[3.1.0]hexanyl] acetate |
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| COCONUT ID | CNP0184389.2 |
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| InChIKey | PBWRFXQNNGSAQG-GLXQMMQGSA-N |
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| InChI | InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12+/m0/s1 |
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| SMILES | C=C1C2C[C@]2(C(C)C)C[C@@H]1OC(C)=O |
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Properties
| Molecular Formula | C12H18O2 |
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| Molecular Weight | 194.27 |
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| Exact Mass | 194.13068 |
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| Log P (ALogP) | 2.54 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.50 |
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| NP-likeness | 3.07 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Thujane monoterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Monoterpenoids |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
