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

C42H32O9 — CID 101017690

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

5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol (PubChem CID 101017690) has the molecular formula C42H32O9 and a molecular weight of 680.71 g/mol. Its IUPAC name is 5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
• PubChem CID: 101017690
• Molecular Formula: C42H32O9
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.20
• IUPAC Name: 5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
• SMILES: Oc1ccc(/C=C/c2c3c(cc4c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O4)O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1
• InChI: InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3+/t37-,38+,41-,42-/m1/s1
• InChIKey: PHIHHTIYURVLDB-KJMSNUNISA-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,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol?

The IUPAC name of 5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol (CID 101017690) is 5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol.

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

The canonical SMILES for 5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol is Oc1ccc(/C=C/c2c3c(cc4c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O4)O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1.

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

The InChIKey is PHIHHTIYURVLDB-KJMSNUNISA-N. The full InChI is InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3+/t37-,38+,41-,42-/m1/s1.

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

5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-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,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol is sourced from PubChem (CID 101017690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).