3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol

C28H22Br4O7 — CID 10440299

About 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol

3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol (PubChem CID 10440299) has the molecular formula C28H22Br4O7 and a molecular weight of 790.09 g/mol. Its IUPAC name is 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
• PubChem CID: 10440299
• Molecular Formula: C28H22Br4O7
• Molecular Weight: 790.09 g/mol
• Exact Mass: 785.81
• IUPAC Name: 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
• SMILES: OCc1c(Cc2ccc(O)c(Br)c2)c(O)c(O)c(Br)c1Cc1cc(Br)c(O)c(O)c1Cc1ccc(O)c(Br)c1
• InChI: InChI=1S/C28H22Br4O7/c29-19-7-12(1-3-22(19)34)5-15-14(10-21(31)27(38)25(15)36)9-16-18(11-33)17(26(37)28(39)24(16)32)6-13-2-4-23(35)20(30)8-13/h1-4,7-8,10,33-39H,5-6,9,11H2
• InChIKey: KNBYXCNYWVPELL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.09
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?

The IUPAC name of 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol (CID 10440299) is 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol.

What is the SMILES notation for 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?

The canonical SMILES for 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol is OCc1c(Cc2ccc(O)c(Br)c2)c(O)c(O)c(Br)c1Cc1cc(Br)c(O)c(O)c1Cc1ccc(O)c(Br)c1.

What is the InChIKey of 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?

The InChIKey is KNBYXCNYWVPELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br4O7/c29-19-7-12(1-3-22(19)34)5-15-14(10-21(31)27(38)25(15)36)9-16-18(11-33)17(26(37)28(39)24(16)32)6-13-2-4-23(35)20(30)8-13/h1-4,7-8,10,33-39H,5-6,9,11H2.

What are the key properties of 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?

3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol has a molecular weight of 790.09 g/mol, XLogP of 7.23, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol is sourced from PubChem (CID 10440299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).