5-[(1R,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-ethoxy-2,3-dimethylbutyl]-1,3-benzodioxole
PubChem CID: 24939236
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| Compound Synonyms | CHEMBL259667 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-[(1R,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-ethoxy-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBTFMURMTWNANN-ZCCHDVMBSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.538 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.501 |
| Compound Name | 5-[(1R,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-ethoxy-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2418478888888895 |
| Inchi | InChI=1S/C22H26O5/c1-4-23-22(17-6-8-19-21(11-17)27-13-25-19)15(3)14(2)9-16-5-7-18-20(10-16)26-12-24-18/h5-8,10-11,14-15,22H,4,9,12-13H2,1-3H3/t14-,15+,22-/m1/s1 |
| Smiles | CCO[C@@H](C1=CC2=C(C=C1)OCO2)[C@@H](C)[C@H](C)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:npass_chem_all