2-[1-Hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(4-hydroxy-3-methoxyphenyl)oxan-4-ol
PubChem CID: 44567145
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| Compound Synonyms | CHEMBL463247 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(4-hydroxy-3-methoxyphenyl)oxan-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKFYIKOSRJMAAB-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.98 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.359 |
| Compound Name | 2-[1-Hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(4-hydroxy-3-methoxyphenyl)oxan-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4342556615384616 |
| Inchi | InChI=1S/C20H24O6/c1-25-19-9-13(4-7-16(19)23)18-10-15(22)11-20(26-18)17(24)8-12-2-5-14(21)6-3-12/h2-7,9,15,17-18,20-24H,8,10-11H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2CC(CC(O2)C(CC3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all