Bermudenynol
PubChem CID: 23427015
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| Compound Synonyms | Bermudenynol, (Z,1S,2S)-1-((2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl)-2-chlorohex-3-en-5-yn-1-ol, (Z,1S,2S)-1-[(2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-2-chlorohex-3-en-5-yn-1-ol, DTXSID301043561, 83474-72-0 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z,1S,2S)-1-[(2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-2-chlorohex-3-en-5-yn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H19BrCl2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHVDBXSAVVOELD-AMDRLZJCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.497 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.263 |
| Compound Name | Bermudenynol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.995 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.995 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 382.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.591175 |
| Inchi | InChI=1S/C15H19BrCl2O2/c1-3-5-6-12(18)15(19)14-8-7-10(17)9-11(16)13(4-2)20-14/h1,5-7,11-15,19H,4,8-9H2,2H3/b6-5-,10-7+/t11-,12-,13+,14+,15+/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C/C(=C\C[C@@H](O1)[C@@H]([C@H](/C=C\C#C)Cl)O)/Cl)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients