(2R,3R,4S,5S,6R)-2-[(E,3R)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10936789
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E,3R)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C16H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZGLJFHSHFYCQU-OHIHAZEWSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.963 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.016 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(E,3R)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.03563280000000002 |
| Inchi | InChI=1S/C16H22O8/c17-8-5-3-1-2-4-6-11(19)7-9-23-16-15(22)14(21)13(20)12(10-18)24-16/h3,5,11-22H,7-10H2/b5-3+/t11-,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](C#CC#C/C=C/CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients