5-[2-(3-Hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-3-methoxyphenol
PubChem CID: 102316583
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-3-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBOBGRMLQLRGGQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.34 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.08 |
| Compound Name | 5-[2-(3-Hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-3-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.778788541176472 |
| Inchi | InChI=1S/C29H28O5/c1-34-29-26(16-20-6-11-23(30)12-7-20)22(10-5-19-3-2-4-25(32)15-19)18-28(33)27(29)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3 |
| Smiles | COC1=C(C(=CC(=C1CC2=CC=C(C=C2)O)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients