(2R,3S,5S)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-hydroxypent-1-enyl]oxolan-3-ol
PubChem CID: 163001715
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,5S)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-hydroxypent-1-enyl]oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H21ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABQCOYKPXJFCAW-POOKDXHISA-N |
| Fcsp3 | 0.6 |
| Logs | -2.548 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.522 |
| Compound Name | (2R,3S,5S)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-hydroxypent-1-enyl]oxolan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.118 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.78 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5452546000000003 |
| Inchi | InChI=1S/C15H21ClO3/c1-3-5-6-7-12(16)15-10-13(18)14(19-15)9-8-11(17)4-2/h1,5-6,8-9,11-15,17-18H,4,7,10H2,2H3/b6-5-,9-8-/t11-,12-,13+,14-,15+/m1/s1 |
| Smiles | CC[C@H](/C=C\[C@@H]1[C@H](C[C@H](O1)[C@@H](C/C=C\C#C)Cl)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients