(E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-hydroxyethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 101059282
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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 | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-hydroxyethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H31NO5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFFSCPDQBGVPID-DDSGDGAWSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.714 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.64 |
| Compound Name | (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-hydroxyethyl]-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 | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.117269248275863 |
| Inchi | InChI=1S/C22H31NO5S/c1-17(2)6-5-7-18(3)12-14-28-20-10-8-19(9-11-20)21(24)16-23-22(25)13-15-29(4,26)27/h6,8-13,15,21,24H,5,7,14,16H2,1-4H3,(H,23,25)/b15-13+,18-12+ |
| Smiles | CC(=CCC/C(=C/COC1=CC=C(C=C1)C(CNC(=O)/C=C/S(=O)(=O)C)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients