5-Hydroxy-3-[(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione
PubChem CID: 12232587
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-[(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XICSGZYDUFXNEH-UHFFFAOYSA-N |
| Fcsp3 | 0.1304347826086956 |
| Logs | -4.274 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.644 |
| Compound Name | 5-Hydroxy-3-[(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.979931896551725 |
| Inchi | InChI=1S/C23H16O6/c1-10-14(22(28)18-12(20(10)26)5-3-7-16(18)24)9-15-11(2)21(27)13-6-4-8-17(25)19(13)23(15)29/h3-8,24-25H,9H2,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C |
| 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