(4R,5S)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one
PubChem CID: 14414381
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5S)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXHHDVSGKJMOJD-OCCSQVGLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.012 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.298 |
| Compound Name | (4R,5S)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6810909999999997 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14+/m1/s1 |
| Smiles | CC1=C(C(=O)CC1)C[C@H]2[C@@H](OC(=O)C2=C)CC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients