(1S,3S,4S,6S)-3-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-6-ethynyl-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID: 162874950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3S,4S,6S)-3-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-6-ethynyl-2,5-dioxabicyclo[2.2.1]heptane |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H19Br3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJPOYDBSPUFWBS-PFFLWCSESA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.29 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.938 |
| Compound Name | (1S,3S,4S,6S)-3-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-6-ethynyl-2,5-dioxabicyclo[2.2.1]heptane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 485.886 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.888 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 487.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.973661199999999 |
| Inchi | InChI=1S/C15H19Br3O3/c1-3-9-7(16)5-8(17)14(20-9)13(18)15-12-6-11(21-15)10(4-2)19-12/h2,7-15H,3,5-6H2,1H3/t7-,8+,9+,10+,11+,12+,13+,14+,15+/m1/s1 |
| Smiles | CC[C@H]1[C@@H](C[C@@H]([C@H](O1)[C@@H]([C@@H]2[C@@H]3C[C@H](O2)[C@@H](O3)C#C)Br)Br)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients