(2R)-4-ethoxy-2-[(3S,4S)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-oxobutanoic acid
PubChem CID: 156022263
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| Compound Synonyms | CHEMBL4646739 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-4-ethoxy-2-[(3S,4S)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C18H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZUBMIIVUKRUIY-ZLVSHRJHSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.217 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.107 |
| Compound Name | (2R)-4-ethoxy-2-[(3S,4S)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-oxobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 412.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3210548482758635 |
| Inchi | InChI=1S/C18H20O11/c1-3-27-10(20)6-7(16(23)24)12-11-8(5-9(19)13(21)14(11)22)17(25)29-15(12)18(26)28-4-2/h5,7,12,15,19,21-22H,3-4,6H2,1-2H3,(H,23,24)/t7-,12+,15+/m1/s1 |
| Smiles | CCOC(=O)C[C@H]([C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OCC)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients