3,4'-Dihydroxy-3',4,5-Trimethoxybibenzyl
PubChem CID: 86024947
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| Compound Synonyms | 5,4'-Dihydroxy-3,4,3'-trimethoxybibenzyl, 838826-34-9, 3,4'-dihydroxy-3',4,5-trimethoxybibenzyl, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,3-dimethoxyphenol, 5-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2,3-dimethoxyphenol, CHEMBL3337992, SCHEMBL18546197, HY-N11999, DA-49777, CS-0890426, Phenol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,3-dimethoxy- |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTXKXSRRVOYQSF-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.606 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.296 |
| Compound Name | 3,4'-Dihydroxy-3',4,5-Trimethoxybibenzyl |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8387567636363644 |
| Inchi | InChI=1S/C17H20O5/c1-20-15-9-11(6-7-13(15)18)4-5-12-8-14(19)17(22-3)16(10-12)21-2/h6-10,18-19H,4-5H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)O)CCC2=CC(=C(C=C2)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all