diethyl (E)-2-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate
PubChem CID: 156016435
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| Compound Synonyms | CHEMBL4641687 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | diethyl (E)-2-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMVQVZGYTVRNFA-PMGRVEHTSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.321 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.493 |
| Compound Name | diethyl (E)-2-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 438.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0177128064516143 |
| Inchi | InChI=1S/C20H22O11/c1-4-28-12(22)8-10(18(25)29-5-2)14-13-9(7-11(21)15(23)16(13)24)19(26)31-17(14)20(27)30-6-3/h7-8,14,17,21,23-24H,4-6H2,1-3H3/b10-8+/t14-,17-/m0/s1 |
| Smiles | CCOC(=O)/C=C(\[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OCC)/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