(2aR,3S,4aR,5R,6S,8R,8aS)-3,6-dibromo-2a,4a,5,8-tetramethyl-2,3,4,5,6,8-hexahydro-1H-cyclobuta[i]inden-7-one
PubChem CID: 14487885
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2aR,3S,4aR,5R,6S,8R,8aS)-3,6-dibromo-2a,4a,5,8-tetramethyl-2,3,4,5,6,8-hexahydro-1H-cyclobuta[i]inden-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H22Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZASHWYZXQVNJH-PBWXBIPYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.034 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.597 |
| Compound Name | (2aR,3S,4aR,5R,6S,8R,8aS)-3,6-dibromo-2a,4a,5,8-tetramethyl-2,3,4,5,6,8-hexahydro-1H-cyclobuta[i]inden-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.004 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 378.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3282175999999986 |
| Inchi | InChI=1S/C15H22Br2O/c1-8-11(17)12(18)9(2)15-6-5-13(15,3)10(16)7-14(8,15)4/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11-,13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)[C@@H]([C@@]23[C@@]1(C[C@@H]([C@@]2(CC3)C)Br)C)C)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients