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

C42H32O10 — CID 162846578

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

4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (PubChem CID 162846578) has the molecular formula C42H32O10 and a molecular weight of 696.71 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
• PubChem CID: 162846578
• Molecular Formula: C42H32O10
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.20
• IUPAC Name: 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-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)c(O)c2)[C@@H]3c2cc(O)cc(O)c2)cc1
• InChI: InChI=1S/C42H32O10/c43-27-8-3-21(4-9-27)1-2-22-13-33(49)39-35(14-22)51-41(23-5-10-28(44)11-6-23)38(39)26-18-34(50)40-36(19-26)52-42(24-7-12-31(47)32(48)17-24)37(40)25-15-29(45)20-30(46)16-25/h1-20,37-38,41-50H/b2-1+/t37-,38+,41+,42-/m1/s1
• InChIKey: MZZSUXPEXUEIAK-XTJDMXKMSA-N
• XLogP: 8.03
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.71
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (CID 162846578) is 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.

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

The canonical SMILES for 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-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)c(O)c2)[C@@H]3c2cc(O)cc(O)c2)cc1.

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

The InChIKey is MZZSUXPEXUEIAK-XTJDMXKMSA-N. The full InChI is InChI=1S/C42H32O10/c43-27-8-3-21(4-9-27)1-2-22-13-33(49)39-35(14-22)51-41(23-5-10-28(44)11-6-23)38(39)26-18-34(50)40-36(19-26)52-42(24-7-12-31(47)32(48)17-24)37(40)25-15-29(45)20-30(46)16-25/h1-20,37-38,41-50H/b2-1+/t37-,38+,41+,42-/m1/s1.

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

4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol has a molecular weight of 696.71 g/mol, XLogP of 8.03, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162846578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).