5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

C56H42O12 — CID 163021763

About 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol (PubChem CID 163021763) has the molecular formula C56H42O12 and a molecular weight of 906.94 g/mol. Its IUPAC name is 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
• PubChem CID: 163021763
• Molecular Formula: C56H42O12
• Molecular Weight: 906.94 g/mol
• Exact Mass: 906.27
• IUPAC Name: 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
• SMILES: Oc1ccc(C=Cc2cc(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)c3c(c2)[C@H](c2ccc(O)cc2)[C@@H](c2cc(O)cc(O)c2)O3)cc1
• InChI: InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-43(63)51-46(20-29)66-54(32-9-17-39(60)18-10-32)50(51)34-24-44(64)52-47(26-34)67-53(31-7-15-38(59)16-8-31)49(52)33-23-42-48(30-5-13-37(58)14-6-30)55(68-56(42)45(65)25-33)35-21-40(61)27-41(62)22-35/h1-27,48-50,53-55,57-65H/t48-,49-,50-,53+,54+,55+/m0/s1
• InChIKey: PYKPAVPNNIQQIE-NAFUDOFYSA-N
• XLogP: 11.00
• TPSA: 209.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	906.94
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol?

The IUPAC name of 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol (CID 163021763) is 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol?

The canonical SMILES for 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol is Oc1ccc(C=Cc2cc(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)c3c(c2)[C@H](c2ccc(O)cc2)[C@@H](c2cc(O)cc(O)c2)O3)cc1.

What is the InChIKey of 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol?

The InChIKey is PYKPAVPNNIQQIE-NAFUDOFYSA-N. The full InChI is InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-43(63)51-46(20-29)66-54(32-9-17-39(60)18-10-32)50(51)34-24-44(64)52-47(26-34)67-53(31-7-15-38(59)16-8-31)49(52)33-23-42-48(30-5-13-37(58)14-6-30)55(68-56(42)45(65)25-33)35-21-40(61)27-41(62)22-35/h1-27,48-50,53-55,57-65H/t48-,49-,50-,53+,54+,55+/m0/s1.

What are the key properties of 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol?

5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol has a molecular weight of 906.94 g/mol, XLogP of 11.00, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol is sourced from PubChem (CID 163021763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).