(E)-N-[2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 101059286
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| 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]-3-methoxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H33NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFEAQJRUNQFNFH-SZPPARACSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.001 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.481 |
| Compound Name | (E)-N-[2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.203 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 451.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.060752806451614 |
| Inchi | InChI=1S/C23H33NO6S/c1-18(6-5-7-19(2)17-25)11-14-30-21-9-8-20(16-22(21)29-3)10-13-24-23(26)12-15-31(4,27)28/h7-9,11-12,15-16,25H,5-6,10,13-14,17H2,1-4H3,(H,24,26)/b15-12+,18-11+,19-7+ |
| Smiles | C/C(=C\COC1=C(C=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)OC)/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