(2~{R},3~{S},6~{S})-2-isopropenyl-6-isopropyl-3-vinyl-cyclohexanone
CNP0358604.1 · C14H22O · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{R},3~{S},6~{S})-2-isopropenyl-6-isopropyl-3-vinyl-cyclohexanone |
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| COCONUT ID | CNP0358604.1 |
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| InChIKey | QGRQKLHZONWMTM-AGIUHOORSA-N |
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| InChI | InChI=1S/C14H22O/c1-6-11-7-8-12(9(2)3)14(15)13(11)10(4)5/h6,9,11-13H,1,4,7-8H2,2-3,5H3/t11-,12+,13+/m1/s1 |
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| SMILES | C=C[C@@H]1CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C |
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Properties
| Molecular Formula | C14H22O |
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| Molecular Weight | 206.33 |
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| Exact Mass | 206.16707 |
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| Log P (ALogP) | 3.62 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.64 |
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| NP-likeness | 1.90 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Elemane sesquiterpenoids |
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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.
