5-[(3,4-Dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)-2(5H)-furanone
PubChem CID: 163013766
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| Compound Synonyms | DTXSID601136381, 5-[(3,4-Dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)-2(5H)-furanone, 51282-12-3 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | True |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGCIQJGTALTNIG-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 5-[(3,4-Dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)-2(5H)-furanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.466604356521739 |
| Inchi | InChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H |
| Smiles | C1=CC(=CC=C1C2=C(C(=CC3=CC(=C(C=C3)O)O)OC2=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients