(1R,2S,4S)-2-bromo-4-[(E,2S)-4-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol
PubChem CID: 162919997
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S)-2-bromo-4-[(E,2S)-4-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H32Br2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJRGCOCQXMDCDB-NKKWLVIOSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.624 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.318 |
| Compound Name | (1R,2S,4S)-2-bromo-4-[(E,2S)-4-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 464.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 464.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.462648399999999 |
| Inchi | InChI=1S/C20H32Br2O2/c1-13-6-7-16(21)18(2,3)15(13)9-11-19(4,23)14-8-10-20(5,24)17(22)12-14/h9,11,14-17,23-24H,1,6-8,10,12H2,2-5H3/b11-9+/t14-,15+,16-,17-,19+,20+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](C[C@@H]1Br)[C@@](C)(/C=C/[C@@H]2C(=C)CC[C@@H](C2(C)C)Br)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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