(1R,3S,5S)-1-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-3-methylbicyclo[3.1.0]hexan-3-ol
PubChem CID: 163038557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5S)-1-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-3-methylbicyclo[3.1.0]hexan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H25BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFPDSQVEWPQCNC-CUZKYEQNSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.14 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.162 |
| Compound Name | (1R,3S,5S)-1-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-3-methylbicyclo[3.1.0]hexan-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.109 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 301.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2185616 |
| Inchi | InChI=1S/C15H25BrO/c1-13(2)6-10(4-5-12(13)16)15-8-11(15)7-14(3,17)9-15/h10-12,17H,4-9H2,1-3H3/t10-,11+,12-,14-,15+/m0/s1 |
| Smiles | C[C@@]1(C[C@@H]2C[C@@]2(C1)[C@H]3CC[C@@H](C(C3)(C)C)Br)O |
| Nring | 6.0 |
| 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