2,8-Dihydroxy-7-methoxy-3,9-diundecyldibenzofuran-1,4-dione
PubChem CID: 11353604
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| Compound Synonyms | CHEMBL481464, 2,8-Dihydroxy-7-methoxy-3,9-diundecyldibenzofuran-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 | 2,8-dihydroxy-7-methoxy-3,9-di(undecyl)dibenzofuran-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C35H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRXAZIXHMJZERG-UHFFFAOYSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -3.194 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.381 |
| Compound Name | 2,8-Dihydroxy-7-methoxy-3,9-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 | -10.333018424390248 |
| Inchi | InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-29-27(24-28(40-3)31(25)36)41-35-30(29)34(39)32(37)26(33(35)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3 |
| Smiles | CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=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