(1R,4R,8R,9S,10R,12S)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,11-dione
PubChem CID: 163061658
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,8R,9S,10R,12S)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOYLONZCXCRVKZ-RRJYLKJRSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.195 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.192 |
| Compound Name | (1R,4R,8R,9S,10R,12S)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7585226 |
| Inchi | InChI=1S/C20H26O5/c1-12-14(21)15-16-18(2,17(22)25-15)7-4-8-19(16,3)20(12,23)9-5-13-6-10-24-11-13/h6,10-12,15-16,23H,4-5,7-9H2,1-3H3/t12-,15-,16+,18+,19+,20-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@H]2[C@@H]3[C@@](CCC[C@]3([C@@]1(CCC4=COC=C4)O)C)(C(=O)O2)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platanus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients