2,6-dimethoxy-4-[(2S,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]phenol
PubChem CID: 162911923
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2,6-dimethoxy-4-[(2S,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRKSCKPVDJGMNY-LPCJDBFKSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.86 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.266 |
| Compound Name | 2,6-dimethoxy-4-[(2S,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.749453496551724 |
| Inchi | InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3/t11-,12-,20+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients