Ethyl 2-(11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetate
PubChem CID: 156021388
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| Compound Synonyms | CHEMBL4647811 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-(11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H12O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OACIWCBJCFMEJI-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.521 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.673 |
| Compound Name | Ethyl 2-(11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 320.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9967077304347827 |
| Inchi | InChI=1S/C15H12O8/c1-2-21-10(17)4-6-8-5-22-14(19)7-3-9(16)12(18)13(11(7)8)23-15(6)20/h3,16,18H,2,4-5H2,1H3 |
| Smiles | CCOC(=O)CC1=C2COC(=O)C3=CC(=C(C(=C23)OC1=O)O)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