(2R,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol
PubChem CID: 127033163
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| Compound Synonyms | CHEMBL3785690 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNMLTBUWDJZKPW-XMCHAPAWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.0 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.85 |
| Compound Name | (2R,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9507998888888896 |
| Inchi | InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3/t14-,19-,20+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2CO[C@@H]([C@@]2(CO)O)C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients