methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
PubChem CID: 5319679
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C13H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYMPNVIBXBAUDP-QEZIXSMGSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.745 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.216 |
| Compound Name | methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 324.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.025021200000000077 |
| Inchi | InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6?,7?,8-,10-,11+,12-,13-/m1/s1 |
| Smiles | CC(CC(CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all