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

C28H22O8 — CID 6321060

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

4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol (PubChem CID 6321060) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
• PubChem CID: 6321060
• Molecular Formula: C28H22O8
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.13
• IUPAC Name: 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
• SMILES: Oc1cc(O)cc([C@@H]2c3c(C=Cc4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1
• InChI: InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/t27-,28+/m1/s1
• InChIKey: MTYSFTYBAMMIGE-IZLXSDGUSA-N
• XLogP: 5.06
• TPSA: 150.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol (CID 6321060) is 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol.

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

The canonical SMILES for 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol is Oc1cc(O)cc([C@@H]2c3c(C=Cc4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1.

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

The InChIKey is MTYSFTYBAMMIGE-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/t27-,28+/m1/s1.

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

4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol has a molecular weight of 486.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 6321060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).