2,4-Bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[2-(3-methoxyphenyl)ethyl]phenol
PubChem CID: 87579315
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL3812956, CHEMBL3925229 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUXDHEOYGQPBDS-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.839 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.08 |
| Compound Name | 2,4-Bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.992731571428572 |
| Inchi | InChI=1S/C30H30O5/c1-34-25-5-3-4-20(16-25)10-15-26-27(17-21-6-11-23(31)12-7-21)29(33)19-30(35-2)28(26)18-22-8-13-24(32)14-9-22/h3-9,11-14,16,19,31-33H,10,15,17-18H2,1-2H3 |
| Smiles | COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)OC)O)CC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients