4-[[(2S,3R,4R)-4-[(S)-(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-2-methoxyoxolan-3-yl]methyl]-2-methoxyphenol
PubChem CID: 145965369
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| Compound Synonyms | CHEMBL4214038 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[[(2S,3R,4R)-4-[(S)-(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-2-methoxyoxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YCVHVPIQJHDUCW-ZXJYCPGTSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.692 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.17 |
| Compound Name | 4-[[(2S,3R,4R)-4-[(S)-(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-2-methoxyoxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9843526965517246 |
| Inchi | InChI=1S/C22H28O7/c1-25-19-10-13(5-7-17(19)23)9-15-16(12-29-22(15)28-4)21(27-3)14-6-8-18(24)20(11-14)26-2/h5-8,10-11,15-16,21-24H,9,12H2,1-4H3/t15-,16+,21-,22+/m1/s1 |
| Smiles | CO[C@@H]1[C@@H]([C@H](CO1)[C@@H](C2=CC(=C(C=C2)O)OC)OC)CC3=CC(=C(C=C3)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients