6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C88H103BBr4O26 — CID 160663288

About 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 160663288) has the molecular formula C88H103BBr4O26 and a molecular weight of 1907.19 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 160663288
• Molecular Formula: C88H103BBr4O26
• Molecular Weight: 1907.19 g/mol
• Exact Mass: 1902.36
• IUPAC Name: 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Brc1ccc2c(c1)OCCO2.CC1(C)OB(c2ccc3c(c2)CCCO3)OC1(C)C.CCOC(=O)C(=O)c1cc2c(cc1Br)OCCO2.CCOC(=O)C(O)c1cc2c(cc1Br)OCCO2.CCOC(=O)C(OC(C)(C)C)c1cc2c(cc1-c1ccc3c(c1)CCCO3)OCCO2.CCOC(=O)C(OC(C)(C)C)c1cc2c(cc1Br)OCCO2
• InChI: InChI=1S/C25H30O6.C16H21BrO5.C15H21BO3.C12H13BrO5.C12H11BrO5.C8H7BrO2/c1-5-27-24(26)23(31-25(2,3)4)19-15-22-21(29-11-12-30-22)14-18(19)16-8-9-20-17(13-16)7-6-10-28-20;1-5-19-15(18)14(22-16(2,3)4)10-8-12-13(9-11(10)17)21-7-6-20-12;1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13;2*1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9;9-6-1-2-7-8(5-6)11-4-3-10-7/h8-9,13-15,23H,5-7,10-12H2,1-4H3;8-9,14H,5-7H2,1-4H3;7-8,10H,5-6,9H2,1-4H3;5-6,11,14H,2-4H2,1H3;5-6H,2-4H2,1H3;1-2,5H,3-4H2
• InChIKey: RLYMKPYLCYPPSW-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 290.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.19
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 160663288) is 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Brc1ccc2c(c1)OCCO2.CC1(C)OB(c2ccc3c(c2)CCCO3)OC1(C)C.CCOC(=O)C(=O)c1cc2c(cc1Br)OCCO2.CCOC(=O)C(O)c1cc2c(cc1Br)OCCO2.CCOC(=O)C(OC(C)(C)C)c1cc2c(cc1-c1ccc3c(c1)CCCO3)OCCO2.CCOC(=O)C(OC(C)(C)C)c1cc2c(cc1Br)OCCO2.

What is the InChIKey of 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is RLYMKPYLCYPPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6.C16H21BrO5.C15H21BO3.C12H13BrO5.C12H11BrO5.C8H7BrO2/c1-5-27-24(26)23(31-25(2,3)4)19-15-22-21(29-11-12-30-22)14-18(19)16-8-9-20-17(13-16)7-6-10-28-20;1-5-19-15(18)14(22-16(2,3)4)10-8-12-13(9-11(10)17)21-7-6-20-12;1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13;2*1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9;9-6-1-2-7-8(5-6)11-4-3-10-7/h8-9,13-15,23H,5-7,10-12H2,1-4H3;8-9,14H,5-7H2,1-4H3;7-8,10H,5-6,9H2,1-4H3;5-6,11,14H,2-4H2,1H3;5-6H,2-4H2,1H3;1-2,5H,3-4H2.

What are the key properties of 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1907.19 g/mol, XLogP of 16.82, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2,3-dihydro-1,4-benzodioxine;2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate;ethyl 2-[7-(3,4-dihydro-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 160663288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).