(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162966338
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C15H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLWQPCVQIMBHJQ-RKRIMTJGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.767 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.253 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 362.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5022477999999999 |
| Inchi | InChI=1S/C15H22O10/c16-1-4-3-22-14(7-6(4)9(19)13-12(7)24-13)25-15-11(21)10(20)8(18)5(2-17)23-15/h3,5-21H,1-2H2/t5-,6+,7-,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1 |
| Smiles | C1=C([C@H]2[C@H]([C@@H]3[C@H]([C@H]2O)O3)[C@@H](O1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients