5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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 162919301

About 5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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 162919301) has the molecular formula C42H32O9 and a molecular weight of 680.71 g/mol. Its IUPAC name is 5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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: 162919301
• Molecular Formula: C42H32O9
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.20
• IUPAC Name: 5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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)cc3c2[C@H](c2cc(O)c4c(c2)O[C@@H](c2ccc(O)cc2)[C@H]4c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1
• InChI: InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-37(25)38(41(51-36)23-5-11-29(44)12-6-23)27-18-34(49)40-35(19-27)50-42(24-7-13-30(45)14-8-24)39(40)26-16-31(46)20-32(47)17-26/h1-21,38-39,41-49H/b4-1+/t38-,39-,41+,42-/m0/s1
• InChIKey: FBSHJMXNFZPUMA-XIEAIQJHSA-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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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 162919301) is 5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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)cc3c2[C@H](c2cc(O)c4c(c2)O[C@@H](c2ccc(O)cc2)[C@H]4c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1.

What is the InChIKey of 5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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 FBSHJMXNFZPUMA-XIEAIQJHSA-N. The full InChI is InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-37(25)38(41(51-36)23-5-11-29(44)12-6-23)27-18-34(49)40-35(19-27)50-42(24-7-13-30(45)14-8-24)39(40)26-16-31(46)20-32(47)17-26/h1-21,38-39,41-49H/b4-1+/t38-,39-,41+,42-/m0/s1.

What are the key properties of 5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(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 162919301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).