XNOHNIPVHGINQP-FIQHERPVSA-N
CNP0081398.1 · C12H22 · View on COCONUT ↗
Identifiers
| Name | XNOHNIPVHGINQP-FIQHERPVSA-N |
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| IUPAC Name | (2~{S},4~{a}~{R},6~{S},8~{a}~{S})-2,6-dimethyldecalin |
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| COCONUT ID | CNP0081398.1 |
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| InChIKey | XNOHNIPVHGINQP-FIQHERPVSA-N |
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| InChI | InChI=1S/C12H22/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h9-12H,3-8H2,1-2H3/t9-,10-,11-,12+/m0/s1 |
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| SMILES | C[C@H]1CC[C@H]2C[C@@H](C)CC[C@@H]2C1 |
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Properties
| Molecular Formula | C12H22 |
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| Molecular Weight | 166.31 |
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| Exact Mass | 166.17215 |
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| Log P (ALogP) | 3.86 |
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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 | 0.64 |
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Classification
| NP Pathway | |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Hydrocarbons |
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| Chemical Class | Polycyclic hydrocarbons |
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| Chemical Subclass | Polycyclic hydrocarbons |
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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.
