[(1S,2R,5R,6R,7S,9R)-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
PubChem CID: 102103031
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5R,6R,7S,9R)-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYIRRWCRTYGSEE-OODASDJYSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.828 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.27 |
| Compound Name | [(1S,2R,5R,6R,7S,9R)-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 466.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.322697764705883 |
| Inchi | InChI=1S/C27H30O7/c1-16-12-20(28)22(33-24(30)18-10-11-31-15-18)26(4)21(32-23(29)17-8-6-5-7-9-17)13-19-14-27(16,26)34-25(19,2)3/h5-11,15-16,19,21-22H,12-14H2,1-4H3/t16-,19-,21+,22+,26-,27+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=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