53093-95-1
CNP0109794.1 · C13H18O2 · View on COCONUT ↗
Identifiers
| Name | 53093-95-1 |
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| IUPAC Name | 2-[(2~{R},5~{R})-5-isopropenyl-2-methyl-tetrahydrofuran-2-yl]-5-methyl-furan |
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| COCONUT ID | CNP0109794.1 |
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| InChIKey | CCGNVBQNOBXWAI-DGCLKSJQSA-N |
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| InChI | InChI=1S/C13H18O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,11H,1,7-8H2,2-4H3/t11-,13-/m1/s1 |
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| SMILES | C=C(C)[C@H]1CC[C@](C)(C2=CC=C(C)O2)O1 |
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Properties
| Molecular Formula | C13H18O2 |
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| Molecular Weight | 206.28 |
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| Exact Mass | 206.13068 |
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| Log P (ALogP) | 3.56 |
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| TPSA | 22.37 |
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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 | 0.69 |
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| NP-likeness | 1.26 |
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Classification
| NP Pathway | Polyketides |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Furans |
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| Chemical Subclass | Furans |
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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.
