5-[2-(4-Hydroxyphenyl)ethyl]-4,6-bis[(4-hydroxyphenyl)methyl]benzene-1,3-diol
PubChem CID: 42642926
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(4-hydroxyphenyl)ethyl]-4,6-bis[(4-hydroxyphenyl)methyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DETQBAUWZPPFQB-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.765 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.257 |
| Compound Name | 5-[2-(4-Hydroxyphenyl)ethyl]-4,6-bis[(4-hydroxyphenyl)methyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.565750018181819 |
| Inchi | InChI=1S/C28H26O5/c29-21-8-1-18(2-9-21)7-14-24-25(15-19-3-10-22(30)11-4-19)27(32)17-28(33)26(24)16-20-5-12-23(31)13-6-20/h1-6,8-13,17,29-33H,7,14-16H2 |
| Smiles | C1=CC(=CC=C1CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)O)O)CC4=CC=C(C=C4)O)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