(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid
PubChem CID: 73350750
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| Compound Synonyms | CHEMBL2419616 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYYUKFFHGFCNBT-MBPYKEKKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.018 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.123 |
| Compound Name | (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7816676 |
| Inchi | InChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all