(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163098964
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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,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C15H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPLYFIDPUPZXQC-KRWIWSHESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.559 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.512 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 | 0.1793416000000001 |
| Inchi | InChI=1S/C15H22O9/c16-3-6-5-22-14(7-1-2-8(18)10(6)7)24-15-13(21)12(20)11(19)9(4-17)23-15/h1-2,5,7-21H,3-4H2/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)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)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