Ethyl 5-(2-ethoxy-2-oxoethyl)-3,9,10-trihydroxy-2,6-dioxo-7-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraene-3-carboxylate
PubChem CID: 156016735
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| Compound Synonyms | CHEMBL4642477 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 5-(2-ethoxy-2-oxoethyl)-3,9,10-trihydroxy-2,6-dioxo-7-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraene-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAFGOWWTPVOXRA-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.009 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.6 |
| Compound Name | Ethyl 5-(2-ethoxy-2-oxoethyl)-3,9,10-trihydroxy-2,6-dioxo-7-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraene-3-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 | -2.0305449142857155 |
| Inchi | InChI=1S/C18H16O10/c1-3-26-10(20)6-8-12-11-7(15(22)18(12,25)17(24)27-4-2)5-9(19)13(21)14(11)28-16(8)23/h5,19,21,25H,3-4,6H2,1-2H3 |
| Smiles | CCOC(=O)CC1=C2C3=C(C(=C(C=C3C(=O)C2(C(=O)OCC)O)O)O)OC1=O |
| 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