Ethyl 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: 156009855
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| Compound Synonyms | CHEMBL4633457 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 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 | 0.8 |
| Molecular Formula | C18H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSGXCHNAYOOIFO-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.165 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.323 |
| Compound Name | Ethyl 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 | 392.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 392.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4967449142857148 |
| Inchi | InChI=1S/C18H16O10/c1-3-25-10(20)6-8-12-11-7(16(22)28-15(12)18(24)26-4-2)5-9(19)13(21)14(11)27-17(8)23/h5,15,19,21H,3-4,6H2,1-2H3 |
| Smiles | CCOC(=O)CC1=C2C(OC(=O)C3=CC(=C(C(=C32)OC1=O)O)O)C(=O)OCC |
| 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