(2R,2'R,4R,4'R)-4,4'-dihydroxy-3,3',4,4'-tetrahydro-2,2'-binaphthalene-1,1'(2H,2'H)-dione
PubChem CID: 56600471
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| Compound Synonyms | (2R,2'R,4R,4'R)-4,4'-dihydroxy-3,3',4,4'-tetrahydro-2,2'-binaphthalene-1,1'(2H,2'H)-dione, CHEBI:69515, Q27137854, (4RS,4'RS)-dihydroxy-(2RS,2'RS)-binaphthalene-1,1'-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4R)-4-hydroxy-2-[(2R,4R)-4-hydroxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXYYQTOKRSUJFQ-BRSBDYLESA-N |
| Fcsp3 | 0.3 |
| Logs | -5.181 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.404 |
| Compound Name | (2R,2'R,4R,4'R)-4,4'-dihydroxy-3,3',4,4'-tetrahydro-2,2'-binaphthalene-1,1'(2H,2'H)-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1884320000000006 |
| Inchi | InChI=1S/C20H18O4/c21-17-9-15(19(23)13-7-3-1-5-11(13)17)16-10-18(22)12-6-2-4-8-14(12)20(16)24/h1-8,15-18,21-22H,9-10H2/t15-,16-,17-,18-/m1/s1 |
| Smiles | C1[C@@H](C(=O)C2=CC=CC=C2[C@@H]1O)[C@H]3C[C@H](C4=CC=CC=C4C3=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients