[(2R)-3-hydroxy-2-[(E)-3-methylsulfanylprop-2-enoyl]oxypropyl] (2Z,4E,11E)-trideca-2,4,11-trienoate
PubChem CID: 162965995
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| Topological Polar Surface Area | 98.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-hydroxy-2-[(E)-3-methylsulfanylprop-2-enoyl]oxypropyl] (2Z,4E,11E)-trideca-2,4,11-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H30O5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQNSBAJAEUVMAS-SNLVVRNGSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.468 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.549 |
| Compound Name | [(2R)-3-hydroxy-2-[(E)-3-methylsulfanylprop-2-enoyl]oxypropyl] (2Z,4E,11E)-trideca-2,4,11-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.181 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.9654364000000006 |
| Inchi | InChI=1S/C20H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-19(22)24-17-18(16-21)25-20(23)14-15-26-2/h3-4,10-15,18,21H,5-9,16-17H2,1-2H3/b4-3+,11-10+,13-12-,15-14+/t18-/m1/s1 |
| Smiles | C/C=C/CCCCC/C=C/C=C\C(=O)OC[C@@H](CO)OC(=O)/C=C/SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients