4-O-ethyl 1-O-methyl (E)-2-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate
PubChem CID: 156015569
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| Compound Synonyms | CHEMBL4639812 |
|---|---|
| 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 | 4-O-ethyl 1-O-methyl (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 | 1.2 |
| Molecular Formula | C19H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBEQXSGTXJEZRA-YIBPYUTOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.294 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.422 |
| Compound Name | 4-O-ethyl 1-O-methyl (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 | 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)27-3)13-12-8(6-10(20)14(22)15(12)23)18(25)30-16(13)19(26)29-5-2/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)OCC)/C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients