[(1S,2R,5S,6S,7S,9R)-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
PubChem CID: 102103032
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| Compound Synonyms | CHEMBL4202645 |
|---|---|
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R)-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOEQINATYYOKBA-LIELMZMFSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.589 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.37 |
| Compound Name | [(1S,2R,5S,6S,7S,9R)-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.854358066666668 |
| Inchi | InChI=1S/C27H32O6/c1-17-10-11-21(31-24(29)19-12-13-30-16-19)26(4)22(32-23(28)18-8-6-5-7-9-18)14-20-15-27(17,26)33-25(20,2)3/h5-9,12-13,16-17,20-22H,10-11,14-15H2,1-4H3/t17-,20-,21+,22+,26+,27+/m1/s1 |
| Smiles | C[C@@H]1CC[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