(2R,3R,4S,5S,6R)-2-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10903496
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C16H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSJISDBQQUKAGV-BNECLXABSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.216 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.576 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.789939 |
| Inchi | InChI=1S/C16H22O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h2-3,11-21H,8-10H2,1H3/b3-2+/t11-,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | C/C=C/C#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients