4-Allyl-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-6-(4-allylphenoxy)-2-(hydroxymethyl)-2,3-dihydrobenzofuran-7-ol
PubChem CID: 495343
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| Compound Synonyms | NSC650721, 4-allyl-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-6-(4-allylphenoxy)-2-(hydroxymethyl)-2,3-dihydrobenzofuran-7-ol, 5-Allyl-5'-(4-allyl-6-(4-allylphenoxy)-7-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-3-yl)[1,1'-biphenyl]-2,2'-diol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-2-(hydroxymethyl)-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)-2,3-dihydro-1-benzofuran-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C36H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGUKSKZCBFPXIC-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.323 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.17 |
| Compound Name | 4-Allyl-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-6-(4-allylphenoxy)-2-(hydroxymethyl)-2,3-dihydrobenzofuran-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.103161542857144 |
| Inchi | InChI=1S/C36H34O6/c1-4-7-22-10-14-26(15-11-22)41-31-20-24(9-6-3)34-33(32(21-37)42-36(34)35(31)40)25-13-17-30(39)28(19-25)27-18-23(8-5-2)12-16-29(27)38/h4-6,10-20,32-33,37-40H,1-3,7-9,21H2 |
| Smiles | C=CCC1=CC=C(C=C1)OC2=C(C3=C(C(C(O3)CO)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)C(=C2)CC=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients