(E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 163042126
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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 | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C22H33NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRXFITZUJCADEK-AYEQULFCSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 12.0 |
| Compound Name | (E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 439.203 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 439.203 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 439.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.420758800000002 |
| Inchi | InChI=1S/C22H33NO6S/c1-17(5-10-20(24)22(2,3)26)12-15-29-19-8-6-18(7-9-19)11-14-23-21(25)13-16-30(4,27)28/h6-9,12-13,16,20,24,26H,5,10-11,14-15H2,1-4H3,(H,23,25)/b16-13+,17-12+/t20-/m0/s1 |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)/CC[C@@H](C(C)(C)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients