(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163035925
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPMOQRHVZJDUKK-SWZHBTMOSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.965 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.039 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8983320000000006 |
| Inchi | InChI=1S/C16H24O8/c1-2-9-10-3-4-21-6-8(10)7-22-15(9)24-16-14(20)13(19)12(18)11(5-17)23-16/h2,7,9-20H,1,3-6H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCOCC2=CO[C@H]1O[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 Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients