5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol

C23H18Br2O6 — CID 171353812

IUPAC5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
SMILESOC[C@@H]1Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O[C@H]1c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C23H18Br2O6/c24-17-8-14(9-18(25)22(17)29)23-21(11-26)30-19-4-3-12(7-20(19)31-23)1-2-13-5-15(27)10-16(28)6-13/h1-10,21,23,26-29H,11H2/b2-1+/t21-,23-/m0/s1
InChIKeyXLAHCNCUWUOXFV-FTAYXUKASA-N
MW550.20 g/mol
LogP5.37
Rot. Bonds4

About 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol

5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol (PubChem CID 171353812) has the molecular formula C23H18Br2O6 and a molecular weight of 550.20 g/mol. Its IUPAC name is 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
PubChem CID171353812
Molecular FormulaC23H18Br2O6
Molecular Weight550.20 g/mol
Exact Mass547.95
IUPAC Name5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
SMILESOC[C@@H]1Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O[C@H]1c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C23H18Br2O6/c24-17-8-14(9-18(25)22(17)29)23-21(11-26)30-19-4-3-12(7-20(19)31-23)1-2-13-5-15(27)10-16(28)6-13/h1-10,21,23,26-29H,11H2/b2-1+/t21-,23-/m0/s1
InChIKeyXLAHCNCUWUOXFV-FTAYXUKASA-N
XLogP5.37
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.20
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol (CID 171353812) is 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol is OC[C@@H]1Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O[C@H]1c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol?
The InChIKey is XLAHCNCUWUOXFV-FTAYXUKASA-N. The full InChI is InChI=1S/C23H18Br2O6/c24-17-8-14(9-18(25)22(17)29)23-21(11-26)30-19-4-3-12(7-20(19)31-23)1-2-13-5-15(27)10-16(28)6-13/h1-10,21,23,26-29H,11H2/b2-1+/t21-,23-/m0/s1.
What are the key properties of 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol?
5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol has a molecular weight of 550.20 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 171353812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).