(1~{S},4~{S},5~{S},8~{R})-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-dione
CNP0150233.2 · C15H24O2 · View on COCONUT ↗
Identifiers
| IUPAC Name | (1~{S},4~{S},5~{S},8~{R})-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-dione |
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| COCONUT ID | CNP0150233.2 |
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| InChIKey | AGUISGUERLMHFF-BVIHXZOGSA-N |
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| InChI | InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14-,15+/m1/s1 |
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| SMILES | CC(C)[C@@H]1C(=O)C[C@H](C)[C@@]12CC[C@@H](C)C(=O)C2 |
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Properties
| Molecular Formula | C15H24O2 |
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| Molecular Weight | 236.35 |
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| Exact Mass | 236.17763 |
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| Log P (ALogP) | 3.24 |
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| TPSA | 34.14 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.70 |
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| NP-likeness | 2.59 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Acorane sesquiterpenoids |
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| Chemical Superclass | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Carbonyl compounds |
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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.
