(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol hydrate

Systemtic Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol hydrate Openeye Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol hydrate CAS Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol hydrate IUPAC Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol hydrate Traditional Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol hydrate Formula: C40H46O17 MolecularWeight: 798.78304

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O.O

Isomeric SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)O)O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)O)O.O

InChI

InChI=1S/2C20H22O8.H2O/c2*21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11;/h2*1-9,16-26H,10H2;1H2/b2*2-1+;/t2*16-,17-,18+,19-,20-;/m11./s1