79120-98-2
CNP0271527.3 · C15H24 · View on COCONUT ↗
Identifiers
| Name | 79120-98-2 |
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| IUPAC Name | (1~{R},2~{R},5~{S},7~{R})-2,6,6-trimethyl-8-methylene-tricyclo[5.3.1.0^{1,5}]undecane |
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| COCONUT ID | CNP0271527.3 |
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| InChIKey | DYLPEFGBWGEFBB-GUIRCDHDSA-N |
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| InChI | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 |
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| SMILES | C=C1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C |
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Properties
| Molecular Formula | C15H24 |
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| Molecular Weight | 204.36 |
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| Exact Mass | 204.18780 |
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| Log P (ALogP) | 4.42 |
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| TPSA | 0.00 |
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| H-Bond Donors / Acceptors | 0 / 0 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.51 |
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| NP-likeness | 3.60 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Cedrane and Isocedrane 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 | Sesquiterpenoids |
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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.
