(2R,3R,4S,5S,6R)-6-[[(1R,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxymethyl]oxane-2,3,4,5-tetrol
PubChem CID: 163031030
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-6-[[(1R,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C15H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSXXDXIJOSPEQP-OFUODPKLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.426 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.679 |
| Compound Name | (2R,3R,4S,5S,6R)-6-[[(1R,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 346.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5258415999999999 |
| Inchi | InChI=1S/C15H22O9/c16-3-6-4-22-15(7-1-2-8(17)10(6)7)23-5-9-11(18)12(19)13(20)14(21)24-9/h1-2,4,7-21H,3,5H2/t7-,8-,9-,10-,11-,12+,13-,14-,15+/m1/s1 |
| Smiles | C1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Manihot (Plant) Rel Props:Source_db:cmaup_ingredients