(1S,8R,10S)-8-benzoyl-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: 134141840
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| Compound Synonyms | CHEMBL3924416 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8R,10S)-8-benzoyl-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 | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIKIPJXUFBPECN-KBTGMKBMSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.653 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.518 |
| Compound Name | (1S,8R,10S)-8-benzoyl-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 | 460.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.695495035294119 |
| Inchi | InChI=1S/C30H36O4/c1-19(2)12-14-22-18-29-16-17-34-26(29)23(15-13-20(3)4)25(32)30(27(29)33,28(22,5)6)24(31)21-10-8-7-9-11-21/h7-13,22H,14-18H2,1-6H3/t22-,29+,30-/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@]23CCOC2=C(C(=O)[C@@](C3=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)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