Compound Summary
Esculin
Compound Information
Esculin
Compound Name: | Esculin |
Compound CID: | 5281417 |
Synonyms: | Esculin |
Iupac Name: | 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
InChI: | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 |
InChIKey: | XHCADAYNFIFUHF-TVKJYDDYSA-N |
Canonical Smiles: | C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O |
Isomeric Smiles: | C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
Molecular Weight: | 340.28 |
Molecular Formula: | C15H16O9 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Esculin
Molecular Weight: | 340.28 |
Molecular Formula: | C15H16O9 |
Hydrogen Bond Donor Count: | 5 |
Hydrogen Bond Acceptor Count: | 9 |
Rotatable Bond Count: | 3 |
Heavy Atom Count: | 24 |
Complexity: | 495 |
Synonyms
Esculin
Experimental Data
Esculin
Experimental Data Visualization
Esculin
Statistics Data
Esculin
Statistics Data Visualization
Esculin
