(2aR,3S,4aR,8R,8aS)-3-bromo-2a,4a,5,8-tetramethyl-2,3,4,8-tetrahydro-1H-cyclobuta[i]inden-7-one
PubChem CID: 21778407
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | YTKSDNZBVKIQLM-HWKXDMQWSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | (2aR,3S,4aR,8R,8aS)-3-bromo-2a,4a,5,8-tetramethyl-2,3,4,8-tetrahydro-1H-cyclobuta[i]inden-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.078 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 297.23 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2aR,3S,4aR,8R,8aS)-3-bromo-2a,4a,5,8-tetramethyl-2,3,4,8-tetrahydro-1H-cyclobuta[i]inden-7-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.051663199999999 |
| Inchi | InChI=1S/C15H21BrO/c1-9-7-11(17)10(2)15-6-5-13(15,3)12(16)8-14(9,15)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-,13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C([C@@]2([C@]13CC[C@]3([C@H](C2)Br)C)C)C |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H21BrO |
- 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