(2R,3S,4R,5R,6S)-2-[[(1S,4aS,7S,7aS)-7-(hydroxymethyl)-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162909321
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[[(1S,4aS,7S,7aS)-7-(hydroxymethyl)-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 | -1.1 |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGZIIQVXEHGOPU-YVBKUFDYSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.108 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.17 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[[(1S,4aS,7S,7aS)-7-(hydroxymethyl)-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 | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0305312000000002 |
| Inchi | InChI=1S/C16H26O8/c1-7-6-22-15(11-8(4-17)2-3-9(7)11)24-16-14(21)13(20)12(19)10(5-18)23-16/h6,8-21H,2-5H2,1H3/t8-,9-,10+,11-,12+,13-,14+,15+,16-/m1/s1 |
| Smiles | CC1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2CO)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