(E)-N-[2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 101059281
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H31NO5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIPUYBHQDRXDMA-XMSDZGCQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.949 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.857 |
| Compound Name | (E)-N-[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 | 421.192 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.192 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 421.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9630692482758643 |
| Inchi | InChI=1S/C22H31NO5S/c1-18(5-4-6-19(2)17-24)12-15-28-21-9-7-20(8-10-21)11-14-23-22(25)13-16-29(3,26)27/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,23,25)/b16-13+,18-12+,19-6+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)/CC/C=C(\C)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients