[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate
PubChem CID: 11969012
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Is Pains | False |
| Molecular Formula | C11H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVRQQFBSAHPTAB-NJJGXCKZSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 294.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 294.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5901128000000003 |
| Inchi | InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11-/m1/s1 |
| Smiles | C=C(C(CO)O)C(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients