(E)-N-[2-hydroxy-2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 101059283
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-hydroxy-2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H31NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHJXHFKYHBPELW-SPTCOWEGSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.121 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.653 |
| Compound Name | (E)-N-[2-hydroxy-2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.187 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.187 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 437.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.3578596000000016 |
| Inchi | InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)11-13-29-20-9-7-19(8-10-20)21(25)15-23-22(26)12-14-30(3,27)28/h6-12,14,21,24-25H,4-5,13,15-16H2,1-3H3,(H,23,26)/b14-12+,17-11+,18-6+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)C(CNC(=O)/C=C/S(=O)(=O)C)O)/CC/C=C(\C)/CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients