[5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide

C58H76BBrN4O18 — CID 159196783

About [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide

[5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide (PubChem CID 159196783) has the molecular formula C58H76BBrN4O18 and a molecular weight of 1207.97 g/mol. Its IUPAC name is [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 159196783
• Molecular Formula: C58H76BBrN4O18
• Molecular Weight: 1207.97 g/mol
• Exact Mass: 1206.44
• IUPAC Name: [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
• SMILES: CC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(OC(C)=O)C(C)C1C.CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC)c1.CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1
• InChI: InChI=1S/C23H28N2O8.C19H25BrO6.C16H23BN2O4/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23;1-10-8-15(20)6-7-16(10)25-19-18(24-14(5)22)12(3)11(2)17(26-19)9-23-13(4)21;1-15(2)16(3,4)23-17(22-15)12-8-10(13(20)18-5)7-11(9-12)14(21)19-6/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31);6-8,11-12,17-19H,9H2,1-5H3;7-9H,1-6H3,(H,18,20)(H,19,21)
• InChIKey: KOTLFMCQDFXGKH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 305.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.97
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide (CID 159196783) is [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide is CC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(OC(C)=O)C(C)C1C.CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC)c1.CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1.

What is the InChIKey of [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is KOTLFMCQDFXGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8.C19H25BrO6.C16H23BN2O4/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23;1-10-8-15(20)6-7-16(10)25-19-18(24-14(5)22)12(3)11(2)17(26-19)9-23-13(4)21;1-15(2)16(3,4)23-17(22-15)12-8-10(13(20)18-5)7-11(9-12)14(21)19-6/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31);6-8,11-12,17-19H,9H2,1-5H3;7-9H,1-6H3,(H,18,20)(H,19,21).

What are the key properties of [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?

[5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 1207.97 g/mol, XLogP of 3.89, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 159196783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).