5-[(2R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole
PubChem CID: 155534815
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| Compound Synonyms | CHEMBL4471327 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(2R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEFJURUMSHPMTC-KWCCSABGSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.995 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.267 |
| Compound Name | 5-[(2R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2741304 |
| Inchi | InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14?/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients