[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate
PubChem CID: 132526033
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| Compound Synonyms | CHEMBL4210293 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKGXITCTNQJXRZ-NBXQZZMVSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.123 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.053 |
| Compound Name | [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.037637630769231 |
| Inchi | InChI=1S/C18H24O8/c1-11(7-8-24-17(23)12-5-3-2-4-6-12)10-25-18-16(22)15(21)14(20)13(9-19)26-18/h2-7,13-16,18-22H,8-10H2,1H3/b11-7+/t13-,14-,15+,16-,18-/m1/s1 |
| Smiles | C/C(=C\COC(=O)C1=CC=CC=C1)/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients