Scanlonenyne
PubChem CID: 21601935
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| Compound Synonyms | Scanlonenyne, (Z)-1-[(2R,3R,5S,6R)-5-bromo-6-ethyl-3-hydroxyoxan-2-yl]oct-5-en-7-yn-2-one, (Z)-1-((2R,3R,5S,6R)-5-bromo-6-ethyl-3-hydroxyoxan-2-yl)oct-5-en-7-yn-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-1-[(2R,3R,5S,6R)-5-bromo-6-ethyl-3-hydroxyoxan-2-yl]oct-5-en-7-yn-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H21BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UGJHRFRUTHOGOT-XITYAHQXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.56 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.143 |
| Compound Name | Scanlonenyne |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.067 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 329.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9027507999999997 |
| Inchi | InChI=1S/C15H21BrO3/c1-3-5-6-7-8-11(17)9-15-13(18)10-12(16)14(4-2)19-15/h1,5-6,12-15,18H,4,7-10H2,2H3/b6-5-/t12-,13+,14+,15+/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C[C@H]([C@H](O1)CC(=O)CC/C=C\C#C)O)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