[(2R,3R,5R)-2-[[(2S,3S,5S)-3-bromo-5-[(1R)-1-bromopropyl]oxolan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-yl] acetate
PubChem CID: 23426959
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,5R)-2-[[(2S,3S,5S)-3-bromo-5-[(1R)-1-bromopropyl]oxolan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C17H23Br3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZTZXLLEWZELFK-ZZAHGBDASA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.952 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.629 |
| Compound Name | [(2R,3R,5R)-2-[[(2S,3S,5S)-3-bromo-5-[(1R)-1-bromopropyl]oxolan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.913 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.915 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 531.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.335589800000001 |
| Inchi | InChI=1S/C17H23Br3O4/c1-4-10(18)13-6-12(20)15(23-13)8-17-16(22-9(3)21)7-14(24-17)11(19)5-2/h2,10-17H,4,6-8H2,1,3H3/t10-,11+,12+,13+,14-,15+,16-,17-/m1/s1 |
| Smiles | CC[C@H]([C@@H]1C[C@@H]([C@@H](O1)C[C@@H]2[C@@H](C[C@@H](O2)[C@H](C#C)Br)OC(=O)C)Br)Br |
| 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