5-[2-(3-Hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]benzene-1,3-diol
PubChem CID: 42642925
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWNVEFPIJRJLFA-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.079 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.665 |
| Compound Name | 5-[2-(3-Hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0515994 |
| Inchi | InChI=1S/C21H20O4/c22-17-8-5-15(6-9-17)11-20-16(12-19(24)13-21(20)25)7-4-14-2-1-3-18(23)10-14/h1-3,5-6,8-10,12-13,22-25H,4,7,11H2 |
| Smiles | C1=CC(=CC(=C1)O)CCC2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients