2-(6-Ethoxycarbonyl-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: 156011725
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| Compound Synonyms | CHEMBL4638456 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6-ethoxycarbonyl-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 | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C16H12O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBBRDFZLYYUXEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.035 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.636 |
| Compound Name | 2-(6-Ethoxycarbonyl-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 | 364.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.043 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 364.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0404397846153848 |
| Inchi | InChI=1S/C16H12O10/c1-2-24-16(23)13-10-6(4-8(18)19)15(22)25-12-9(10)5(14(21)26-13)3-7(17)11(12)20/h3,13,17,20H,2,4H2,1H3,(H,18,19) |
| Smiles | CCOC(=O)C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=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