[(1R,2aR,3S,4aR,5R,6S,7R,8R,8aR)-3,6-dibromo-7-hydroxy-2a,4a,5,8-tetramethyl-1,2,3,4,5,6,7,8-octahydrocyclobuta[i]inden-1-yl] acetate
PubChem CID: 23427812
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2aR,3S,4aR,5R,6S,7R,8R,8aR)-3,6-dibromo-7-hydroxy-2a,4a,5,8-tetramethyl-1,2,3,4,5,6,7,8-octahydrocyclobuta[i]inden-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H26Br2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPUNTNRXTYQTGZ-NNHVWMDKSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.991 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.92 |
| Compound Name | [(1R,2aR,3S,4aR,5R,6S,7R,8R,8aR)-3,6-dibromo-7-hydroxy-2a,4a,5,8-tetramethyl-1,2,3,4,5,6,7,8-octahydrocyclobuta[i]inden-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 438.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.10864 |
| Inchi | InChI=1S/C17H26Br2O3/c1-8-13(19)14(21)9(2)17-12(22-10(3)20)7-16(17,5)11(18)6-15(8,17)4/h8-9,11-14,21H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,14+,15+,16-,17+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@@]2([C@]13[C@@H](C[C@]3([C@H](C2)Br)C)OC(=O)C)C)C)Br)O |
| Nring | 23.0 |
| 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