[2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

C33H52Br6O13 — CID 148970439

IUPAC[2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(COCC(COC(=O)C(C)(C)Br)(COC(O)C(C)(C)Br)OC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C33H52Br6O13/c1-26(2,34)20(40)47-14-32(15-48-21(41)27(3,4)35,16-49-22(42)28(5,6)36)13-46-17-33(52-25(45)31(11,12)39,18-50-23(43)29(7,8)37)19-51-24(44)30(9,10)38/h23,43H,13-19H2,1-12H3
InChIKeyPTTIQOUUJYAEME-UHFFFAOYSA-N
MW1136.19 g/mol
LogP6.82
Rot. Bonds22

About [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

[2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (PubChem CID 148970439) has the molecular formula C33H52Br6O13 and a molecular weight of 1136.19 g/mol. Its IUPAC name is [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
PubChem CID148970439
Molecular FormulaC33H52Br6O13
Molecular Weight1136.19 g/mol
Exact Mass1129.85
IUPAC Name[2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(COCC(COC(=O)C(C)(C)Br)(COC(O)C(C)(C)Br)OC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C33H52Br6O13/c1-26(2,34)20(40)47-14-32(15-48-21(41)27(3,4)35,16-49-22(42)28(5,6)36)13-46-17-33(52-25(45)31(11,12)39,18-50-23(43)29(7,8)37)19-51-24(44)30(9,10)38/h23,43H,13-19H2,1-12H3
InChIKeyPTTIQOUUJYAEME-UHFFFAOYSA-N
XLogP6.82
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.19
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (CID 148970439) is [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC(COCC(COC(=O)C(C)(C)Br)(COC(O)C(C)(C)Br)OC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.
What is the InChIKey of [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
The InChIKey is PTTIQOUUJYAEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52Br6O13/c1-26(2,34)20(40)47-14-32(15-48-21(41)27(3,4)35,16-49-22(42)28(5,6)36)13-46-17-33(52-25(45)31(11,12)39,18-50-23(43)29(7,8)37)19-51-24(44)30(9,10)38/h23,43H,13-19H2,1-12H3.
What are the key properties of [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
[2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate has a molecular weight of 1136.19 g/mol, XLogP of 6.82, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2-bromo-1-hydroxy-2-methylpropoxy)methyl]-2,3-bis[(2-bromo-2-methylpropanoyl)oxy]propoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 148970439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).