3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol

C28H26O6 — CID 172871202

About 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol

3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 172871202) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
• PubChem CID: 172871202
• Molecular Formula: C28H26O6
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.17
• IUPAC Name: 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
• SMILES: Oc1ccc(CCc2cc(O)cc(Oc3cc(CCc4cccc(O)c4)cc(O)c3O)c2)cc1
• InChI: InChI=1S/C28H26O6/c29-22-10-8-18(9-11-22)4-6-20-13-24(31)17-25(14-20)34-27-16-21(15-26(32)28(27)33)7-5-19-2-1-3-23(30)12-19/h1-3,8-17,29-33H,4-7H2
• InChIKey: LHFOGSPUJZQJLP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

The IUPAC name of 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol (CID 172871202) is 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol.

What is the SMILES notation for 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

The canonical SMILES for 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol is Oc1ccc(CCc2cc(O)cc(Oc3cc(CCc4cccc(O)c4)cc(O)c3O)c2)cc1.

What is the InChIKey of 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

The InChIKey is LHFOGSPUJZQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c29-22-10-8-18(9-11-22)4-6-20-13-24(31)17-25(14-20)34-27-16-21(15-26(32)28(27)33)7-5-19-2-1-3-23(30)12-19/h1-3,8-17,29-33H,4-7H2.

What are the key properties of 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 458.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 172871202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).