(1S,3R,4S,6S,7S,9S)-4,6-dibromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane
PubChem CID: 14483821
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,4S,6S,7S,9S)-4,6-dibromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H20Br2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPWYAIMGBFGBCG-KZZJSKRPSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.616 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.853 |
| Compound Name | (1S,3R,4S,6S,7S,9S)-4,6-dibromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.981 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.983 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 392.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7318121999999985 |
| Inchi | InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13-,14-,15-/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C[C@@H]([C@@H]2C[C@H](O1)[C@@H](O2)C/C=C/C#C)Br)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients