[(1S,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4,8-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate
PubChem CID: 162861071
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4,8-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C25H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OOBUWQHEQCCUMN-HSZRKNLNSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.933 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.5 |
| Compound Name | [(1S,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4,8-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 468.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8764866588235307 |
| Inchi | InChI=1S/C25H24O9/c1-13-9-17(26)19(32-21(28)14-5-7-30-11-14)24(4)20(33-22(29)15-6-8-31-12-15)18(27)16-10-25(13,24)34-23(16,2)3/h5-9,11-12,16,19-20H,10H2,1-4H3/t16-,19+,20+,24-,25-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@@]2([C@]13C[C@@H](C(=O)[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