[(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate
PubChem CID: 14412598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H24Br2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHJKPRCXDUDCBX-IQQRUZATSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.717 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.288 |
| Compound Name | [(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.004 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2797346 |
| Inchi | InChI=1S/C17H24Br2O4/c1-4-6-7-8-13(19)16(22-11(3)20)10-17-14(21)9-15(23-17)12(18)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3/b7-6+/t12-,13+,14-,15-,16+,17-/m1/s1 |
| Smiles | CC/C=C/C[C@@H]([C@H](C[C@@H]1[C@@H](C[C@@H](O1)[C@@H](C#C)Br)O)OC(=O)C)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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