(2R,3aR,5R,5'S,6R,6aS)-6-bromo-5'-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]
PubChem CID: 163059183
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 | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3aR,5R,5'S,6R,6aS)-6-bromo-5'-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H19Br3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRWLVULCYHQOAW-LAVCKTHVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.499 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.485 |
| Compound Name | (2R,3aR,5R,5'S,6R,6aS)-6-bromo-5'-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.105961199999999 |
| Inchi | InChI=1S/C15H19Br3O3/c1-3-8(16)10-5-6-15(20-10)14(18)13-12(21-15)7-11(19-13)9(17)4-2/h2,8-14H,3,5-7H2,1H3/t8-,9+,10-,11+,12+,13-,14+,15-/m0/s1 |
| Smiles | CC[C@@H]([C@@H]1CC[C@@]2(O1)[C@@H]([C@@H]3[C@H](O2)C[C@@H](O3)[C@@H](C#C)Br)Br)Br |
| Nring | 3.0 |
| 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