2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

C95H133Br8NO35 — CID 161399102

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (PubChem CID 161399102) has the molecular formula C95H133Br8NO35 and a molecular weight of 2488.31 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
• PubChem CID: 161399102
• Molecular Formula: C95H133Br8NO35
• Molecular Weight: 2488.31 g/mol
• Exact Mass: 2479.21
• IUPAC Name: 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
• SMILES: C=CCCCOC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.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)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.COc1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
• InChI: InChI=1S/C42H58Br3NO17.C19H26Br2O7.C18H28Br2O6.C16H21BrO5/c1-36(2,3)29(49)57-17-41(11,18-58-30(50)37(4,5)43)34(54)61-21-40(10,33(53)56-16-15-46-27(47)25-23-13-14-24(63-23)26(25)28(46)48)22-62-35(55)42(12,19-59-31(51)38(6,7)44)20-60-32(52)39(8,9)45;1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-7-8-9-10-24-15(23)18(6,11-25-13(21)16(2,3)19)12-26-14(22)17(4,5)20;1-15(2,3)13(18)21-11-7-10(20-6)8-12(9-11)22-14(19)16(4,5)17/h13-14,23-26H,15-22H2,1-12H3;10-12H,6-9H2,1-5H3;7H,1,8-12H2,2-6H3;7-9H,1-6H3/t23?,24?,25-,26+,40?,41?
• InChIKey: VTZPOQVMYZBLQP-VYBBCWSMSA-N
• XLogP: 15.86
• TPSA: 451.73 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 47
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.31
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (CID 161399102) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is C=CCCCOC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.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)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.COc1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1.

What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

The InChIKey is VTZPOQVMYZBLQP-VYBBCWSMSA-N. The full InChI is InChI=1S/C42H58Br3NO17.C19H26Br2O7.C18H28Br2O6.C16H21BrO5/c1-36(2,3)29(49)57-17-41(11,18-58-30(50)37(4,5)43)34(54)61-21-40(10,33(53)56-16-15-46-27(47)25-23-13-14-24(63-23)26(25)28(46)48)22-62-35(55)42(12,19-59-31(51)38(6,7)44)20-60-32(52)39(8,9)45;1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-7-8-9-10-24-15(23)18(6,11-25-13(21)16(2,3)19)12-26-14(22)17(4,5)20;1-15(2,3)13(18)21-11-7-10(20-6)8-12(9-11)22-14(19)16(4,5)17/h13-14,23-26H,15-22H2,1-12H3;10-12H,6-9H2,1-5H3;7H,1,8-12H2,2-6H3;7-9H,1-6H3/t23?,24?,25-,26+,40?,41?;;;.

What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate has a molecular weight of 2488.31 g/mol, XLogP of 15.86, 47 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 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-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is sourced from PubChem (CID 161399102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).