methyl 3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
PubChem CID: 11036329
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-[6-[(2S,3R,4S,5S,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 | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRFXPVGSJOIHBR-SOVHRIKKSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.78 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.114 |
| Compound Name | methyl 3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1528296666666678 |
| Inchi | InChI=1S/C18H22O9/c1-24-14(20)3-2-9-6-10-4-5-25-11(10)7-12(9)26-18-17(23)16(22)15(21)13(8-19)27-18/h4-7,13,15-19,21-23H,2-3,8H2,1H3/t13-,15-,16+,17-,18-/m1/s1 |
| Smiles | COC(=O)CCC1=C(C=C2C(=C1)C=CO2)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