(2R,3S,4R,5R,6S)-2-[[(1S,4aS,7S,7aS)-7-hydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162850296
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[[(1S,4aS,7S,7aS)-7-hydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C15H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTAMLWRKDUICLU-NWNGOKGJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.157 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.176 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[[(1S,4aS,7S,7aS)-7-hydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 332.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7701638000000002 |
| Inchi | InChI=1S/C15H24O8/c1-6-5-21-14(10-7(6)2-3-8(10)17)23-15-13(20)12(19)11(18)9(4-16)22-15/h5,7-20H,2-4H2,1H3/t7-,8+,9+,10+,11+,12-,13+,14+,15-/m1/s1 |
| Smiles | CC1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2O)O[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 Abelmoschus Manihot (Plant) Rel Props:Source_db:cmaup_ingredients