[(1S,2R,5R,6R,7S,9R)-5-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 46850687
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1165570 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5R,6R,7S,9R)-5-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C25H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFQFVXPTFYVLFJ-OUBULAPXSA-N |
| Fcsp3 | 0.56 |
| Logs | -4.582 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.783 |
| Compound Name | [(1S,2R,5R,6R,7S,9R)-5-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.653086624242426 |
| Inchi | InChI=1S/C25H28O8/c1-14-9-18(26)20(32-22(28)16-6-8-30-13-16)24(4)19(31-21(27)15-5-7-29-12-15)10-17-11-25(14,24)33-23(17,2)3/h5-8,12-14,17,19-20H,9-11H2,1-4H3/t14-,17-,19+,20+,24-,25+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=COC=C4)C(O3)(C)C)C)OC(=O)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients