3-[4-[2-(3-Hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)-1-methoxyethyl]benzene-1,2-diol
PubChem CID: 155546571
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| Compound Synonyms | CHEMBL4531611 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)-1-methoxyethyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C29H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJHGSEWHEOBHOX-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.796 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.957 |
| Compound Name | 3-[4-[2-(3-Hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)-1-methoxyethyl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.393857971428571 |
| Inchi | InChI=1S/C29H28O6/c1-34-27(16-21-5-3-7-24(31)15-21)22-17-26(32)29(33)28(18-22)35-25-12-10-19(11-13-25)8-9-20-4-2-6-23(30)14-20/h2-7,10-15,17-18,27,30-33H,8-9,16H2,1H3 |
| Smiles | COC(CC1=CC(=CC=C1)O)C2=CC(=C(C(=C2)OC3=CC=C(C=C3)CCC4=CC(=CC=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients