[(1S,2R,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
PubChem CID: 46850689
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| Compound Synonyms | CHEMBL1164985 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LLWXHZLLARPDFR-PGJQBQEHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.352 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.036 |
| Compound Name | [(1S,2R,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-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 | 442.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1844996000000005 |
| Inchi | InChI=1S/C25H30O7/c1-15-5-6-19(30-21(26)16-7-9-28-13-16)24(4)20(31-22(27)17-8-10-29-14-17)11-18-12-25(15,24)32-23(18,2)3/h7-10,13-15,18-20H,5-6,11-12H2,1-4H3/t15-,18-,19+,20+,24+,25+/m1/s1 |
| Smiles | C[C@@H]1CC[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