Scandione
PubChem CID: 643011
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| Compound Synonyms | Scandione, 2',2''-Dihydroxy-4'methoxy-4'',5''-methylenedioxybenzil, 1-(2-Hydroxy-4-methoxyphenyl)-2-(6-hydroxybenzo[d][1,3]dioxol-5-yl)ethane-1,2-dione, 1-(6Hydroxy-benzo[1,3]dioxol-5-yl)-2-(2-hydroxy-4-methoxy-phenyl)ethane-1,2-dione, 714951-95-8, InChI=1/C16H12O7/c1-21-8-2-3-9(11(17)4-8)15(19)16(20)10-5-13-14(6-12(10)18)23-7-22-13/h2-6,17-18H,7H2,1H |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIBXIJWGDDLJBP-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.532 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.956 |
| Compound Name | Scandione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8696299565217394 |
| Inchi | InChI=1S/C16H12O7/c1-21-8-2-3-9(11(17)4-8)15(19)16(20)10-5-13-14(6-12(10)18)23-7-22-13/h2-6,17-18H,7H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)C(=O)C(=O)C2=CC3=C(C=C2O)OCO3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients