[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 2-hydroxybenzoate
PubChem CID: 145965748
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| Compound Synonyms | CHEMBL4211741 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| 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] 2-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C18H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJHHMQUATGPVRG-HEFLOINYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.971 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.741 |
| Compound Name | [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 2-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.256506644444445 |
| Inchi | InChI=1S/C18H24O9/c1-10(6-7-25-17(24)11-4-2-3-5-12(11)20)9-26-18-16(23)15(22)14(21)13(8-19)27-18/h2-6,13-16,18-23H,7-9H2,1H3/b10-6+/t13-,14-,15+,16-,18-/m1/s1 |
| Smiles | C/C(=C\COC(=O)C1=CC=CC=C1O)/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