Ichthyothereol
PubChem CID: 6451387
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ichthyothereol, 2294-61-3, 6VLN4U8PSW, UNII-6VLN4U8PSW, Cunaniol, (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol, 2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (2S-(2alpha(E),3beta))-, 20110-36-5, (-)-ichthyothereol, DTXSID101156869, C08452, Q15133281, 2H-PYRAN-3-OL, TETRAHYDRO-2-(1-NONENE-3,5,7-TRIYNYL)-, (E)-(2S,3R)-, 2H-PYRAN-3-OL, TETRAHYDRO-2-(1-NONENE-3,5,7-TRIYNYL)-, (E)-TRANS-, PYRAN-3-OL, 3.BETA.,4,5,6-TETRAHYDRO-2.BETA.-(1-NONENE-3,5,7-TRIYNYL)-, rel-(2R,3S)-Tetrahydro-2-(1E)-1-nonene-3,5,7-triyn-1-yl-2H-pyran-3-ol, 2H-PYRAN-3-OL, TETRAHYDRO-2-(1-NONENE-3,5,7-TRIYNYL)-, (2S-(2.ALPHA.(E),3.BETA.))- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C14H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFJPISZWZQHNLX-GELOPOQCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.877 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.984 |
| Compound Name | Ichthyothereol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 214.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3876368 |
| Inchi | InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1 |
| Smiles | CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients