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

C30H26O6 — CID 162929295

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

5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 162929295) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol
• PubChem CID: 162929295
• Molecular Formula: C30H26O6
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.17
• IUPAC Name: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES: C[C@]1(c2cc(O)cc(O)c2)c2c(C=Cc3ccc(O)cc3)cc(O)cc2O[C@]1(C)c1ccc(O)cc1
• InChI: InChI=1S/C30H26O6/c1-29(21-14-25(34)16-26(35)15-21)28-19(6-3-18-4-9-22(31)10-5-18)13-24(33)17-27(28)36-30(29,2)20-7-11-23(32)12-8-20/h3-17,31-35H,1-2H3/t29-,30+/m0/s1
• InChIKey: SXRAUGAFMDOHKN-XZWHSSHBSA-N
• XLogP: 6.00
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol (CID 162929295) is 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol.

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

The canonical SMILES for 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol is C[C@]1(c2cc(O)cc(O)c2)c2c(C=Cc3ccc(O)cc3)cc(O)cc2O[C@]1(C)c1ccc(O)cc1.

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

The InChIKey is SXRAUGAFMDOHKN-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H26O6/c1-29(21-14-25(34)16-26(35)15-21)28-19(6-3-18-4-9-22(31)10-5-18)13-24(33)17-27(28)36-30(29,2)20-7-11-23(32)12-8-20/h3-17,31-35H,1-2H3/t29-,30+/m0/s1.

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

5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 482.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dimethyl-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 162929295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).