(3S,4R)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID: 156017997
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| Compound Synonyms | CHEMBL4643723 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C18H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHLXXDFKGBQNHN-XIACAKRESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.508 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.254 |
| Compound Name | (3S,4R)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 410.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5509556482758633 |
| Inchi | InChI=1S/C18H18O11/c1-3-27-10(20)6-8(17(25)28-4-2)12-11-7(5-9(19)13(21)14(11)22)18(26)29-15(12)16(23)24/h5-6,12,15,19,21-22H,3-4H2,1-2H3,(H,23,24)/b8-6+/t12-,15-/m0/s1 |
| Smiles | CCOC(=O)/C=C(\[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)O)/C(=O)OCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients