[2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate

C77H108Br7NO33 — CID 138751624

About [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate

[2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate (PubChem CID 138751624) has the molecular formula C77H108Br7NO33 and a molecular weight of 2135.01 g/mol. Its IUPAC name is [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate
• PubChem CID: 138751624
• Molecular Formula: C77H108Br7NO33
• Molecular Weight: 2135.01 g/mol
• Exact Mass: 2127.11
• IUPAC Name: [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)C2C3C=CC(O3)C2C1=O
• InChI: InChI=1S/C77H108Br7NO33/c1-64(2,3)50(89)106-30-74(20,31-107-51(90)65(4,5)78)60(99)114-38-72(18,39-115-61(100)75(21,32-108-52(91)66(6,7)79)33-109-53(92)67(8,9)80)58(97)104-28-42(49(88)103-27-26-85-47(86)45-43-24-25-44(118-43)46(45)48(85)87)29-105-59(98)73(19,40-116-62(101)76(22,34-110-54(93)68(10,11)81)35-111-55(94)69(12,13)82)41-117-63(102)77(23,36-112-56(95)70(14,15)83)37-113-57(96)71(16,17)84/h24-25,42-46H,26-41H2,1-23H3
• InChIKey: DLMMUFTYHRASHO-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 441.11 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.01
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate?

The IUPAC name of [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate (CID 138751624) is [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate.

What is the SMILES notation for [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate?

The canonical SMILES for [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate is CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)C2C3C=CC(O3)C2C1=O.

What is the InChIKey of [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate?

The InChIKey is DLMMUFTYHRASHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H108Br7NO33/c1-64(2,3)50(89)106-30-74(20,31-107-51(90)65(4,5)78)60(99)114-38-72(18,39-115-61(100)75(21,32-108-52(91)66(6,7)79)33-109-53(92)67(8,9)80)58(97)104-28-42(49(88)103-27-26-85-47(86)45-43-24-25-44(118-43)46(45)48(85)87)29-105-59(98)73(19,40-116-62(101)76(22,34-110-54(93)68(10,11)81)35-111-55(94)69(12,13)82)41-117-63(102)77(23,36-112-56(95)70(14,15)83)37-113-57(96)71(16,17)84/h24-25,42-46H,26-41H2,1-23H3.

What are the key properties of [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate?

[2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate has a molecular weight of 2135.01 g/mol, XLogP of 8.99, 45 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate is sourced from PubChem (CID 138751624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).