2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate

C36H47Br4NO15 — CID 122600514

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(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
InChIInChI=1S/C36H47Br4NO15/c1-31(2,37)25(44)51-14-35(8,15-52-26(45)32(3,4)38)29(48)53-16-34(7,17-54-30(49)36(9,40)18-55-27(46)33(5,6)39)28(47)50-13-12-41-23(42)21-19-10-11-20(56-19)22(21)24(41)43/h10-11,19-22H,12-18H2,1-9H3/t19?,20?,21-,22+,34?,36?
InChIKeyDODVFGXUAWKNNH-LOEGKMOLSA-N
MW1053.38 g/mol
LogP3.87
Rot. Bonds19

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate (PubChem CID 122600514) has the molecular formula C36H47Br4NO15 and a molecular weight of 1053.38 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate
PubChem CID122600514
Molecular FormulaC36H47Br4NO15
Molecular Weight1053.38 g/mol
Exact Mass1048.97
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(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
InChIInChI=1S/C36H47Br4NO15/c1-31(2,37)25(44)51-14-35(8,15-52-26(45)32(3,4)38)29(48)53-16-34(7,17-54-30(49)36(9,40)18-55-27(46)33(5,6)39)28(47)50-13-12-41-23(42)21-19-10-11-20(56-19)22(21)24(41)43/h10-11,19-22H,12-18H2,1-9H3/t19?,20?,21-,22+,34?,36?
InChIKeyDODVFGXUAWKNNH-LOEGKMOLSA-N
XLogP3.87
TPSA204.41 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate (CID 122600514) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate is CC(C)(Br)C(=O)OCC(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.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate?
The InChIKey is DODVFGXUAWKNNH-LOEGKMOLSA-N. The full InChI is InChI=1S/C36H47Br4NO15/c1-31(2,37)25(44)51-14-35(8,15-52-26(45)32(3,4)38)29(48)53-16-34(7,17-54-30(49)36(9,40)18-55-27(46)33(5,6)39)28(47)50-13-12-41-23(42)21-19-10-11-20(56-19)22(21)24(41)43/h10-11,19-22H,12-18H2,1-9H3/t19?,20?,21-,22+,34?,36?.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate has a molecular weight of 1053.38 g/mol, XLogP of 3.87, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate is sourced from PubChem (CID 122600514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).