diethyl (2R)-2-[(3S,4S)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioate
PubChem CID: 156011153
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| Compound Synonyms | CHEMBL4637316 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | diethyl (2R)-2-[(3S,4S)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXLVISHTBBOZJY-SEHCQNQUSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.683 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.102 |
| Compound Name | diethyl (2R)-2-[(3S,4S)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7878120064516145 |
| Inchi | InChI=1S/C20H24O11/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/h7,10,14,17,21,23-24H,4-6,8H2,1-3H3/t10-,14+,17+/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)OCC |
| 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