5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole
PubChem CID: 14183776
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| Topological Polar Surface Area | 46.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJRFPARLIPMNRA-HZPDHXFCSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.227 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.471 |
| Compound Name | 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole |
| 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 | -4.504825 |
| Inchi | InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2/t15-,16-/m1/s1 |
| Smiles | C1[C@H]([C@@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients