2,4,6-Tris[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
PubChem CID: 101845671
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-tris[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C37H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUTNHXAHBYFBOF-UHFFFAOYSA-N |
| Fcsp3 | 0.1891891891891892 |
| Logs | -3.52 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.098 |
| Compound Name | 2,4,6-Tris[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.510350869767445 |
| Inchi | InChI=1S/C37H36O6/c1-42-31-5-3-4-24(20-31)12-19-32-33(21-25-6-13-28(38)14-7-25)36(41)35(23-27-10-17-30(40)18-11-27)37(43-2)34(32)22-26-8-15-29(39)16-9-26/h3-11,13-18,20,38-41H,12,19,21-23H2,1-2H3 |
| Smiles | COC1=CC=CC(=C1)CCC2=C(C(=C(C(=C2CC3=CC=C(C=C3)O)OC)CC4=CC=C(C=C4)O)O)CC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients