2,7-Dihydroxy-8-Methoxy-3,6-Diundecyldibenzofuran-1,4-Dione
PubChem CID: 11353603
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| Compound Synonyms | 2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione, CHEMBL473660, 2,7-dihydroxy-8-methoxy-3,6-di(undecyl)dibenzofuran-1,4-dione |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dihydroxy-8-methoxy-3,6-di(undecyl)dibenzofuran-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C35H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMGRAGPXURLASU-UHFFFAOYSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -3.222 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.593 |
| Compound Name | 2,7-Dihydroxy-8-Methoxy-3,6-Diundecyldibenzofuran-1,4-Dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.339268024390249 |
| Inchi | InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-31(37)33(39)29-27-24-28(40-3)30(36)26(34(27)41-35(29)32(25)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all