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

C28H22O7 — CID 6321058

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

4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (PubChem CID 6321058) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
• PubChem CID: 6321058
• Molecular Formula: C28H22O7
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.14
• IUPAC Name: 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
• SMILES: Oc1ccc(C=Cc2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1
• InChI: InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/t27-,28+/m1/s1
• InChIKey: VJVQHVVOEFJLIO-IZLXSDGUSA-N
• XLogP: 5.36
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (CID 6321058) is 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.

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

The canonical SMILES for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is Oc1ccc(C=Cc2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1.

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

The InChIKey is VJVQHVVOEFJLIO-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/t27-,28+/m1/s1.

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

4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol has a molecular weight of 470.48 g/mol, XLogP of 5.36, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is sourced from PubChem (CID 6321058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).