Methyl 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: 102509857
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| Compound Synonyms | CHEMBL4643831 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 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 | 0.0 |
| Molecular Formula | C14H10O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANFPZVLMCDTRDI-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.432 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.428 |
| Compound Name | Methyl 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 | 0.0 |
| Exact Mass | 306.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7572648363636363 |
| Inchi | InChI=1S/C14H10O8/c1-20-9(16)3-5-7-4-21-13(18)6-2-8(15)11(17)12(10(6)7)22-14(5)19/h2,15,17H,3-4H2,1H3 |
| Smiles | COC(=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 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients