(1S,3R,8R,10S)-8-benzoyl-3-(2-hydroperoxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 134134015
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| Compound Synonyms | CHEMBL3896403 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,8R,10S)-8-benzoyl-3-(2-hydroperoxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C33H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWDJAVMNFFGXQU-KRAMHVPRSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.403 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.284 |
| Compound Name | (1S,3R,8R,10S)-8-benzoyl-3-(2-hydroperoxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0375427538461555 |
| Inchi | InChI=1S/C33H42O6/c1-20(2)14-16-23-18-32-19-25(31(7,8)39-37)38-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-15,23,25,37H,16-19H2,1-8H3/t23-,25+,32-,33-/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@]23C[C@@H](OC2=C(C(=O)[C@@](C3=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C(C)(C)OO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients