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

C29H24O5 — CID 122470228

IUPAC5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILESCc1cc(O)cc(/C=C/c2ccc3c(c2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)c1
InChIInChI=1S/C29H24O5/c1-17-10-19(12-23(31)11-17)3-2-18-4-9-27-26(13-18)28(21-14-24(32)16-25(33)15-21)29(34-27)20-5-7-22(30)8-6-20/h2-16,28-33H,1H3/b3-2+/t28-,29+/m1/s1
InChIKeyTYZXMRNNGCFHRG-ZXAQLVQLSA-N
MW452.51 g/mol
LogP6.25
Rot. Bonds4

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

5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 122470228) has the molecular formula C29H24O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
PubChem CID122470228
Molecular FormulaC29H24O5
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILESCc1cc(O)cc(/C=C/c2ccc3c(c2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)c1
InChIInChI=1S/C29H24O5/c1-17-10-19(12-23(31)11-17)3-2-18-4-9-27-26(13-18)28(21-14-24(32)16-25(33)15-21)29(34-27)20-5-7-22(30)8-6-20/h2-16,28-33H,1H3/b3-2+/t28-,29+/m1/s1
InChIKeyTYZXMRNNGCFHRG-ZXAQLVQLSA-N
XLogP6.25
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
The IUPAC name of 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (CID 122470228) is 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is Cc1cc(O)cc(/C=C/c2ccc3c(c2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)c1.
What is the InChIKey of 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
The InChIKey is TYZXMRNNGCFHRG-ZXAQLVQLSA-N. The full InChI is InChI=1S/C29H24O5/c1-17-10-19(12-23(31)11-17)3-2-18-4-9-27-26(13-18)28(21-14-24(32)16-25(33)15-21)29(34-27)20-5-7-22(30)8-6-20/h2-16,28-33H,1H3/b3-2+/t28-,29+/m1/s1.
What are the key properties of 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 452.51 g/mol, XLogP of 6.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 122470228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).