5-hydroxy-6-[(1R)-1-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]-2,7-dimethylnaphthalene-1,4-dione
PubChem CID: 162838003
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-hydroxy-6-[(1R)-1-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]-2,7-dimethylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APOSECIMGPVABS-GFCCVEGCSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.224 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.669 |
| Compound Name | 5-hydroxy-6-[(1R)-1-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]-2,7-dimethylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.562511412903226 |
| Inchi | InChI=1S/C25H20O6/c1-10-8-15-21(17(27)9-11(2)22(15)28)24(30)18(10)12(3)19-13(4)23(29)14-6-5-7-16(26)20(14)25(19)31/h5-9,12,26,30H,1-4H3/t12-/m1/s1 |
| Smiles | CC1=CC2=C(C(=O)C=C(C2=O)C)C(=C1[C@@H](C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients