(2S,3E,5S)-5-bromo-3-[(3S)-3-hydroxy-3-methylpent-4-enylidene]-2,4,4-trimethylcyclohexan-1-one
PubChem CID: 162875494
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3E,5S)-5-bromo-3-[(3S)-3-hydroxy-3-methylpent-4-enylidene]-2,4,4-trimethylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H23BrO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYSLNCUJDAJWAT-ZIRXLCMSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.477 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.751 |
| Compound Name | (2S,3E,5S)-5-bromo-3-[(3S)-3-hydroxy-3-methylpent-4-enylidene]-2,4,4-trimethylcyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.088 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 315.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4613561999999995 |
| Inchi | InChI=1S/C15H23BrO2/c1-6-15(5,18)8-7-11-10(2)12(17)9-13(16)14(11,3)4/h6-7,10,13,18H,1,8-9H2,2-5H3/b11-7+/t10-,13-,15+/m0/s1 |
| Smiles | C[C@@H]\1C(=O)C[C@@H](C(/C1=C/C[C@@](C)(C=C)O)(C)C)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients