[(2S,3R,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID: 10382498
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXPRZPDVUZCNLB-OPFKWUSQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.922 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.266 |
| Compound Name | [(2S,3R,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.20528 |
| Inchi | InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17-/m1/s1 |
| Smiles | CCC[C@H]1[C@@H]([C@@H](/C=C/CC[C@H](C(=O)O1)OC(=O)/C=C/C=C/C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients