diethyl (E)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate
PubChem CID: 156012769
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4637152 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | diethyl (E)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUHNXLWRYWUFQJ-YIBPYUTOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.076 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.13 |
| Compound Name | diethyl (E)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.768419600000001 |
| Inchi | InChI=1S/C19H20O11/c1-4-28-11(21)7-9(17(24)29-5-2)13-12-8(6-10(20)14(22)15(12)23)18(25)30-16(13)19(26)27-3/h6-7,13,16,20,22-23H,4-5H2,1-3H3/b9-7+/t13-,16-/m0/s1 |
| Smiles | CCOC(=O)/C=C(\[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)/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