(1~{S},8~{R})-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.0^{1,6}]dodeca-2,6-diene
CNP0124146.1 · C15H22O · View on COCONUT ↗
Identifiers
| IUPAC Name | (1~{S},8~{R})-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.0^{1,6}]dodeca-2,6-diene |
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| COCONUT ID | CNP0124146.1 |
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| InChIKey | HBZPFOFGXNILSW-UKRRQHHQSA-N |
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| InChI | InChI=1S/C15H22O/c1-10-5-6-12-11(2)13-7-8-14(3,4)15(12,9-10)16-13/h9,13H,5-8H2,1-4H3/t13-,15-/m1/s1 |
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| SMILES | CC1=C[C@]23O[C@H](CCC2(C)C)C(C)=C3CC1 |
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Properties
| Molecular Formula | C15H22O |
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| Molecular Weight | 218.34 |
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| Exact Mass | 218.16707 |
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| Log P (ALogP) | 4.00 |
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| TPSA | 9.23 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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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 | 0.56 |
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| NP-likeness | 2.10 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Himachalane sesquiterpenoids |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Oxanes |
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| Chemical Subclass | Oxanes |
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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.
