Paeonilide
PubChem CID: 10448571
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| Compound Synonyms | Paeonilide, [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate, ((3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro(2,3-b)furan-3-yl)methyl benzoate, CHEBI:66718, Q27135341 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPLJENFVVZWBMN-JJRVBVJISA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.445 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.366 |
| Compound Name | Paeonilide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3351584782608694 |
| Inchi | InChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14+,17+/m0/s1 |
| Smiles | CC(=O)C[C@]12[C@H](CC(=O)O1)[C@H](CO2)COC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients