(3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
PubChem CID: 155531984
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| Compound Synonyms | CHEMBL4466758 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQXBMXDDWLNDQB-PZORYLMUSA-N |
| Fcsp3 | 0.35 |
| Logs | -6.064 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.95 |
| Compound Name | (3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.804225000000001 |
| Inchi | InChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3/t12-,13?/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)C(C)C(=O)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients