4-[3-[3,4-Dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
PubChem CID: 5319208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-[3,4-dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Is Pains | True |
| Molecular Formula | C36H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFQAAUZIYSKGIK-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 4-[3-[3,4-Dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 596.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.592827563636366 |
| Inchi | InChI=1S/C36H36O8/c1-4-8-22-13-15-26(16-14-22)44-36-28(24(10-6-3)18-30(38)35(36)42)21-31(39)33(40)25-19-29(37)34(41)32(20-25)43-27-12-7-11-23(17-27)9-5-2/h4-7,11-20,31,33,37-42H,1-3,8-10,21H2 |
| Smiles | C=CCC1=CC=C(C=C1)OC2=C(C(=CC(=C2O)O)CC=C)CC(C(C3=CC(=C(C(=C3)OC4=CC=CC(=C4)CC=C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients