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

C28H22O8 — CID 163190490

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

4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol (PubChem CID 163190490) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
• PubChem CID: 163190490
• Molecular Formula: C28H22O8
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.13
• IUPAC Name: 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
• SMILES: Oc1cc(O)cc(/C=C\c2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1
• InChI: InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-28(18-10-21(31)14-22(32)11-18)27(35-25)17-4-5-23(33)24(34)12-17/h1-14,27-34H/b2-1-/t27-,28-/m1/s1
• InChIKey: NKUZVJOKTLLGKC-QNBILCKBSA-N
• XLogP: 5.34
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• 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	5.34
H-Bond Donors ≤ 5	6
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-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?

The IUPAC name of 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol (CID 163190490) is 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol.

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

The canonical SMILES for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol is Oc1cc(O)cc(/C=C\c2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1.

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

The InChIKey is NKUZVJOKTLLGKC-QNBILCKBSA-N. The full InChI is InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-28(18-10-21(31)14-22(32)11-18)27(35-25)17-4-5-23(33)24(34)12-17/h1-14,27-34H/b2-1-/t27-,28-/m1/s1.

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

4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol has a molecular weight of 486.48 g/mol, XLogP of 5.34, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 163190490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).