4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2,6-dimethoxy-phenol
PubChem CID: 76317427
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| Compound Synonyms | CHEMBL3105538, 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2,6-dimethoxy-phenol |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGYZMBXYRZJNNA-AHIIRKPMSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.03 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.642 |
| Compound Name | 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2,6-dimethoxy-phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.708494857142858 |
| Inchi | InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C |
| Nring | 3.0 |
| 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