5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

C42H32O9 — CID 100943050

About 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 100943050) has the molecular formula C42H32O9 and a molecular weight of 680.71 g/mol. Its IUPAC name is 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• PubChem CID: 100943050
• Molecular Formula: C42H32O9
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.20
• IUPAC Name: 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES: Oc1ccc(/C=C/c2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)cc1
• InChI: InChI=1S/C42H32O9/c43-28-9-3-22(4-10-28)1-2-23-15-33(48)39-35(16-23)50-42(25-7-13-30(45)14-8-25)38(39)27-19-34(49)40-36(20-27)51-41(24-5-11-29(44)12-6-24)37(40)26-17-31(46)21-32(47)18-26/h1-21,37-38,41-49H/b2-1+/t37-,38+,41+,42-/m0/s1
• InChIKey: RZIMZQMLANTRFI-OYYQWDMISA-N
• XLogP: 8.33
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The IUPAC name of 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (CID 100943050) is 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The canonical SMILES for 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is Oc1ccc(/C=C/c2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)cc1.

What is the InChIKey of 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The InChIKey is RZIMZQMLANTRFI-OYYQWDMISA-N. The full InChI is InChI=1S/C42H32O9/c43-28-9-3-22(4-10-28)1-2-23-15-33(48)39-35(16-23)50-42(25-7-13-30(45)14-8-25)38(39)27-19-34(49)40-36(20-27)51-41(24-5-11-29(44)12-6-24)37(40)26-17-31(46)21-32(47)18-26/h1-21,37-38,41-49H/b2-1+/t37-,38+,41+,42-/m0/s1.

What are the key properties of 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 680.71 g/mol, XLogP of 8.33, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 100943050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).