(2R,3R,4S,5S,6R)-2-[(3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11972478
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYQGXMHEFILHCV-QEPDYZFWSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4788922000000015 |
| Inchi | InChI=1S/C26H32O11/c27-9-16(5-14-1-3-18-20(7-14)35-12-33-18)17(6-15-2-4-19-21(8-15)36-13-34-19)11-32-26-25(31)24(30)23(29)22(10-28)37-26/h1-4,7-8,16-17,22-31H,5-6,9-13H2/t16-,17?,22+,23+,24-,25+,26+/m0/s1 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)C(CC3=CC4=C(C=C3)OCO4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients