1-O-methyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl] propanedioate
PubChem CID: 155552959
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| Compound Synonyms | CHEMBL4545114 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-O-methyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl] propanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCOKQEJOQGPRHP-LQDZTQBFSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.911 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.008 |
| Compound Name | 1-O-methyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1679018285714293 |
| Inchi | InChI=1S/C19H24O9/c1-3-4-11-5-7-12(8-6-11)27-19-18(24)17(23)16(22)13(28-19)10-26-15(21)9-14(20)25-2/h3,5-8,13,16-19,22-24H,1,4,9-10H2,2H3/t13-,16-,17+,18-,19-/m1/s1 |
| Smiles | COC(=O)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC=C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients