(E)-N-[2-[3-hydroxy-4-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 101059287
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 | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[3-hydroxy-4-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H31NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQPXIDJWLNJWEK-VXCAGMOMSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.832 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.076 |
| Compound Name | (E)-N-[2-[3-hydroxy-4-[(2E,6Z)-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 | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.8366596000000013 |
| Inchi | InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)10-13-29-21-8-7-19(15-20(21)25)9-12-23-22(26)11-14-30(3,27)28/h6-8,10-11,14-15,24-25H,4-5,9,12-13,16H2,1-3H3,(H,23,26)/b14-11+,17-10+,18-6- |
| Smiles | C/C(=C\COC1=C(C=C(C=C1)CCNC(=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 - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients