6-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole
PubChem CID: 76310171
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| Compound Synonyms | CHEMBL3104949 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YCVPIUIGBBJALE-IRTBSJMASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.353 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.88 |
| Compound Name | 6-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.881695657142858 |
| Inchi | InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13-,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C |
| 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;npass_chem_all