Ichthyothereol acetate
PubChem CID: 73759958
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ichthyothereol acetate, 2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, acetate, (2S-(2alpha(E),3beta))-, 26432-64-4, (2S,3R)-3-acetoxy-2-((E)-non-1-en-3,5,7-triynyl)oxane, (2S,3R)-3-acetoxy-2-[(E)-non-1-en-3,5,7-triynyl]oxane, 16863-60-8 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NURYUQXBYDVVSK-GLCAFCFESA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.104 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.75 |
| Compound Name | Ichthyothereol acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0769661999999993 |
| Inchi | InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-12-10-13-18-16(15)19-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16+/m1/s1 |
| Smiles | CC#CC#CC#C/C=C/[C@@H]1CCCO[C@H]1OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients