[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate
PubChem CID: 4480901
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C11H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQRUWMQAWMLKPR-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.324 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.808 |
| Compound Name | [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 278.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.009993400000000041 |
| Inchi | InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2 |
| Smiles | C=C(CCO)C(=O)OC1C(C(C(C(O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients