5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
PubChem CID: 102322866
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGHOATLFXGBJGZ-UONOGXRCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.427 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.272 |
| Compound Name | 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.173729261538462 |
| Inchi | InChI=1S/C21H26O5/c1-13(7-15-5-6-18-19(10-15)26-12-25-18)14(2)8-16-9-17(22)21(24-4)20(11-16)23-3/h5-6,9-11,13-14,22H,7-8,12H2,1-4H3/t13-,14+/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C(=C3)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients