[(2R,4S,5S,7S,8S)-2-[(1S)-1-bromopropyl]-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
PubChem CID: 102117155
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,4S,5S,7S,8S)-2-[(1S)-1-bromopropyl]-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C17H23BrCl2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGQNAFNBYGFLTH-GVVVCXPQSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.524 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.02 |
| Compound Name | [(2R,4S,5S,7S,8S)-2-[(1S)-1-bromopropyl]-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.021 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.021 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 426.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.179603600000001 |
| Inchi | InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6+/t12-,13-,14-,15-,16+,17-/m0/s1 |
| Smiles | CC[C@@H]([C@H]1C[C@@H]([C@H](C[C@@H]([C@@H](O1)C/C=C/C#C)Cl)Cl)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