8,1',5'-trihydroxy-3',4'dihydro-1'H-(2,4') binaphthalenyl-1,4,2'-trione
PubChem CID: 10569834
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| Compound Synonyms | 8,1',5'-trihydroxy-3',4'dihydro-1'H-[2,4'] binaphthalenyl-1,4,2'-trione, 2-[(1R,4R)-4,8-dihydroxy-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]-8-hydroxynaphthalene-1,4-dione, 8,1',5'-trihydroxy-3',4'dihydro-1'H-(2,4') binaphthalenyl-1,4,2'-trione, 2-((1R,4R)-4,8-dihydroxy-3-oxo-2,4-dihydro-1H-naphthalen-1-yl)-8-hydroxynaphthalene-1,4-dione, CHEBI:206611 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,4R)-4,8-dihydroxy-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]-8-hydroxynaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPGMBELUGAWLHC-JEOXALJRSA-N |
| Fcsp3 | 0.15 |
| Logs | -4.724 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.097 |
| Compound Name | 8,1',5'-trihydroxy-3',4'dihydro-1'H-(2,4') binaphthalenyl-1,4,2'-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4719596615384622 |
| Inchi | InChI=1S/C20H14O6/c21-13-5-2-4-10-17(13)11(7-16(24)19(10)25)12-8-15(23)9-3-1-6-14(22)18(9)20(12)26/h1-6,8,11,19,21-22,25H,7H2/t11-,19+/m0/s1 |
| Smiles | C1[C@H](C2=C(C=CC=C2O)[C@H](C1=O)O)C3=CC(=O)C4=C(C3=O)C(=CC=C4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Laricina (Plant) Rel Props:Source_db:cmaup_ingredients