4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol

C42H38O11 — CID 175639711

About 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol

4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol (PubChem CID 175639711) has the molecular formula C42H38O11 and a molecular weight of 718.76 g/mol. Its IUPAC name is 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
• PubChem CID: 175639711
• Molecular Formula: C42H38O11
• Molecular Weight: 718.76 g/mol
• Exact Mass: 718.24
• IUPAC Name: 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
• SMILES: Oc1cccc(CCc2cc(Oc3cc(CCc4ccc(O)c(O)c4)cc(Oc4cc(CCc5cccc(O)c5)c(O)cc4O)c3O)c(O)cc2O)c1
• InChI: InChI=1S/C42H38O11/c43-30-5-1-3-24(15-30)9-12-28-20-38(36(49)22-33(28)46)52-40-18-27(8-7-26-11-14-32(45)35(48)17-26)19-41(42(40)51)53-39-21-29(34(47)23-37(39)50)13-10-25-4-2-6-31(44)16-25/h1-6,11,14-23,43-51H,7-10,12-13H2
• InChIKey: STFWGZIUBUCSQJ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	718.76
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

The IUPAC name of 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol (CID 175639711) is 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol.

What is the SMILES notation for 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

The canonical SMILES for 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol is Oc1cccc(CCc2cc(Oc3cc(CCc4ccc(O)c(O)c4)cc(Oc4cc(CCc5cccc(O)c5)c(O)cc4O)c3O)c(O)cc2O)c1.

What is the InChIKey of 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

The InChIKey is STFWGZIUBUCSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O11/c43-30-5-1-3-24(15-30)9-12-28-20-38(36(49)22-33(28)46)52-40-18-27(8-7-26-11-14-32(45)35(48)17-26)19-41(42(40)51)53-39-21-29(34(47)23-37(39)50)13-10-25-4-2-6-31(44)16-25/h1-6,11,14-23,43-51H,7-10,12-13H2.

What are the key properties of 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol?

4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol has a molecular weight of 718.76 g/mol, XLogP of 7.98, 13 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 175639711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).