Methyl 4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate
PubChem CID: 156018763
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| Compound Synonyms | CHEMBL4643424 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H14O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVTSBXZKWVKPRG-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.591 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.391 |
| Compound Name | Methyl 4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 378.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.252465874074075 |
| Inchi | InChI=1S/C17H14O10/c1-3-25-9(19)5-7-11-10-6(15(21)27-14(11)17(23)24-2)4-8(18)12(20)13(10)26-16(7)22/h4,14,18,20H,3,5H2,1-2H3 |
| Smiles | CCOC(=O)CC1=C2C(OC(=O)C3=CC(=C(C(=C32)OC1=O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients