3-[2-(2-Hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
PubChem CID: 163013689
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(2-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSNSWDOUDHQRNM-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.568 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.782 |
| Compound Name | 3-[2-(2-Hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.259974492307692 |
| Inchi | InChI=1S/C22H22O4/c1-26-22-14-19(24)13-17(9-8-16-4-2-3-5-21(16)25)20(22)12-15-6-10-18(23)11-7-15/h2-7,10-11,13-14,23-25H,8-9,12H2,1H3 |
| Smiles | COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC=CC=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients