2-(11,12-Dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid
PubChem CID: 15742123
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| Compound Synonyms | CHEMBL4635028 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Is Pains | True |
| Molecular Formula | C13H8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBBOJUGDRHJPND-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-(11,12-Dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.022 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.022 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 292.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.550714752380952 |
| Inchi | InChI=1S/C13H8O8/c14-7-1-5-9-6(3-20-12(5)18)4(2-8(15)16)13(19)21-11(9)10(7)17/h1,14,17H,2-3H2,(H,15,16) |
| Smiles | C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients