[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 10592506
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C14H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLDUXRGYOUFMGC-GRJWACCOSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.374 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.127 |
| Compound Name | [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9381352782608691 |
| Inchi | InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)15)13(19)22-5-9-10(16)11(17)12(18)14(20)23-9/h2-4,9-12,14-18,20H,5H2,1H3/t9-,10-,11+,12-,14?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients