(4S,8S)-1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione
PubChem CID: 163044299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,8S)-1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEODATHMFBSLNY-NHYWBVRUSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.58 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.662 |
| Compound Name | (4S,8S)-1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3263832000000002 |
| Inchi | InChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3/t11-,15-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C[C@](C)(CCC(=O)C1=COC=C1)O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients