(1R,2R,4S)-2-bromo-4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-1-methyl-7-oxabicyclo[2.2.1]heptane
PubChem CID: 162913597
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,4S)-2-bromo-4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-1-methyl-7-oxabicyclo[2.2.1]heptane |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUMRFOKGCWFBRD-OBORUHMCSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.795 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.263 |
| Compound Name | (1R,2R,4S)-2-bromo-4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-1-methyl-7-oxabicyclo[2.2.1]heptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.019 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 380.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1424168 |
| Inchi | InChI=1S/C15H24Br2O/c1-13(2)8-10(4-5-11(13)16)15-7-6-14(3,18-15)12(17)9-15/h10-12H,4-9H2,1-3H3/t10-,11-,12+,14+,15-/m0/s1 |
| Smiles | C[C@]12CC[C@](O1)(C[C@H]2Br)[C@H]3CC[C@@H](C(C3)(C)C)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients