(2R,3R,4S,5S,6R)-2-[(2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11131140
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 | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C16H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTDBCOVIELLDPH-YBZJWKORSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.399 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.497 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 324.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -0.8026397999999997 |
| Inchi | InChI=1S/C16H20O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5-8,12-21H,9-11H2/b7-5+,8-6+/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | C(/C=C/C#CC#C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients