methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
PubChem CID: 162961383
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEYWQMIIZQNRQV-WTFRRKHBSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.864 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.123 |
| Compound Name | methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2984846 |
| Inchi | InChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1 |
| Smiles | CC[C@H]1C[C@@](OO[C@H]1CC(=O)OC)(C)C[C@H](CC)/C=C/C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients