(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,5S,6S,10S)-5-hydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol
PubChem CID: 162857168
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,5S,6S,10S)-5-hydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C15H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSOURIMNVDBNHL-FCQGVERTSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.172 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.433 |
| Compound Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,5S,6S,10S)-5-hydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2520584000000003 |
| Inchi | InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6+,7-,8-,9-,10+,11-,12+,13-,14-,15-/m0/s1 |
| Smiles | CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Manihot (Plant) Rel Props:Source_db:cmaup_ingredients