(6S,9S,10S)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
PubChem CID: 135017695
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,9S,10S)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H22BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOCXQJSHHUIKPB-AEGPPILISA-N |
| Fcsp3 | 0.8 |
| Logs | -4.842 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.691 |
| Compound Name | (6S,9S,10S)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.054 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 333.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4037214 |
| Inchi | InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@@]12CC[C@]([C@H](C2)Cl)(C)Br)(C)C |
| Nring | 2.0 |
| 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