(5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
| PubChem CID | 2723720 |
| Molecular Formula | C10H16 |
| Structure |
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| Synonyms |
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Computed Descriptors
| IUPAC Name | (5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene |
| SMILES | CC1=CC[C@@H]2CC1C2(C)C |
| Canonical SMILES | CC1=CCC2CC1C2(C)C |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m1/s1 |
| InChIKey | GRWFGVWFFZKLTI-VEDVMXKPSA-N |
Computed Properties
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| Molecular Weight | 136.23 g/mol |
| XLogP3 | 2.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Exact Mass | 136.125 |
| Monoisotopic Mass | 136.125 |
| Topological Polar Surface Area | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 186 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
3 pairs of Verified P450 and (5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Dendroctonus ponderosae | CYP6DE1 | X | |
| Dendroctonus armandi | CYP6CR2 | R | |
| Dendroctonus armandi | CYP6DE5 | R |