methyl 3-[4-methoxy-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
PubChem CID: 162892591
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-[4-methoxy-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCIAHAYEVBEGKT-CFLZNVQHSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.199 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.699 |
| Compound Name | methyl 3-[4-methoxy-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2370793724137936 |
| Inchi | InChI=1S/C19H24O10/c1-25-14(21)4-3-9-12(7-11-10(5-6-27-11)18(9)26-2)28-19-17(24)16(23)15(22)13(8-20)29-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3/t13-,15+,16-,17-,19+/m1/s1 |
| Smiles | COC1=C2C=COC2=CC(=C1CCC(=O)OC)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients