Aucubin
2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Aucubin|KST-1A5011|(1s,4ar,5s,7as)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl hexopyranoside|.beta.-D-Glucopyranoside,4a,5,7a-tetrahydro-5-hydroxy-7- (hydroxymethyl)cyclopenta[c]pyran-1-yl, [1S-(1.alpha.,4a.alpha.,5.alpha.,7a.alpha)]-|2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Molecular Formula | C15H22O9 |
|---|---|
| Molecular Weight | 346.12637 g/mol |
| LogP | -3.0 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 346.12637 |
| Monoisotopic Mass | 346.12637 |
| Heavy Atoms | 24 |
| Complexity | 507.0 |
Chemical Identifiers
| CAS Number | 4892-48-2 |
|---|---|
| SMILES | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChIKey | RJWJHRPNHPHBRN-MBUGLWNOSA-N |
Product Overview
Aucubin (CAS 4892-48-2), with molecular formula C15H22O9 and molecular weight 346.12637 g/mol. IUPAC: 2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.