3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol

C35H34O6 — CID 24861536

About 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol

3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol (PubChem CID 24861536) has the molecular formula C35H34O6 and a molecular weight of 550.65 g/mol. Its IUPAC name is 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
• PubChem CID: 24861536
• Molecular Formula: C35H34O6
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.24
• IUPAC Name: 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
• SMILES: C=CCc1ccc(O)c(-c2cc(C(O)C(O)COc3ccc(CC=C)cc3-c3cc(C=C)ccc3O)ccc2O)c1
• InChI: InChI=1S/C35H34O6/c1-4-7-23-10-14-30(36)26(18-23)28-20-25(12-15-32(28)38)35(40)33(39)21-41-34-16-11-24(8-5-2)19-29(34)27-17-22(6-3)9-13-31(27)37/h4-6,9-20,33,35-40H,1-3,7-8,21H2
• InChIKey: HBPATSWFVZSTDA-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?

The IUPAC name of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol (CID 24861536) is 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol.

What is the SMILES notation for 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?

The canonical SMILES for 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol is C=CCc1ccc(O)c(-c2cc(C(O)C(O)COc3ccc(CC=C)cc3-c3cc(C=C)ccc3O)ccc2O)c1.

What is the InChIKey of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?

The InChIKey is HBPATSWFVZSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O6/c1-4-7-23-10-14-30(36)26(18-23)28-20-25(12-15-32(28)38)35(40)33(39)21-41-34-16-11-24(8-5-2)19-29(34)27-17-22(6-3)9-13-31(27)37/h4-6,9-20,33,35-40H,1-3,7-8,21H2.

What are the key properties of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?

3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol has a molecular weight of 550.65 g/mol, XLogP of 6.71, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 24861536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).