(E)-1-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]hex-3-ene-2,5-dione
PubChem CID: 101317829
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]hex-3-ene-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNOAOFGIURPXMV-HHAVJRIZSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -1.55 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.883 |
| Compound Name | (E)-1-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]hex-3-ene-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2294847999999998 |
| Inchi | InChI=1S/C15H18O5/c1-9(16)4-6-12(18)8-14-13(7-5-10(2)17)11(3)15(19)20-14/h4,6,13-14H,3,5,7-8H2,1-2H3/b6-4+/t13-,14-/m0/s1 |
| Smiles | CC(=O)CC[C@@H]1[C@@H](OC(=O)C1=C)CC(=O)/C=C/C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients