(6R)-6-[(2R,3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
PubChem CID: 162856112
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6R)-6-[(2R,3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C13H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBTQMAFDKPKMEJ-BZNQNGANSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.992 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.218 |
| Compound Name | (6R)-6-[(2R,3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3558398 |
| Inchi | InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10+,11-,13-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients