[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate

C18H30Br4O4 — CID 10875917

IUPAC[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](C(Br)CBr)[C@@H](COC(=O)C(C)(C)C)C(Br)CBr
InChIInChI=1S/C18H30Br4O4/c1-17(2,3)15(23)25-9-11(13(21)7-19)12(14(22)8-20)10-26-16(24)18(4,5)6/h11-14H,7-10H2,1-6H3/t11-,12+,13?,14?
InChIKeyJDRUWBGTJILHGQ-VTXSZYRJSA-N
MW630.05 g/mol
LogP5.71
Rot. Bonds9

About [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate

[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate (PubChem CID 10875917) has the molecular formula C18H30Br4O4 and a molecular weight of 630.05 g/mol. Its IUPAC name is [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
PubChem CID10875917
Molecular FormulaC18H30Br4O4
Molecular Weight630.05 g/mol
Exact Mass625.89
IUPAC Name[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](C(Br)CBr)[C@@H](COC(=O)C(C)(C)C)C(Br)CBr
InChIInChI=1S/C18H30Br4O4/c1-17(2,3)15(23)25-9-11(13(21)7-19)12(14(22)8-20)10-26-16(24)18(4,5)6/h11-14H,7-10H2,1-6H3/t11-,12+,13?,14?
InChIKeyJDRUWBGTJILHGQ-VTXSZYRJSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.05
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2,3-dichloropropyl 2,2-dimethylpropanoate
CID 102162680
[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
CID 162953258
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
[2-methyl-1-(2-methylpropoxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 153381894
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
2-bromobutyl 2-hydroxy-2-methylbutanoate
CID 164663861
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate (CID 10875917) is [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H](C(Br)CBr)[C@@H](COC(=O)C(C)(C)C)C(Br)CBr.
What is the InChIKey of [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate?
The InChIKey is JDRUWBGTJILHGQ-VTXSZYRJSA-N. The full InChI is InChI=1S/C18H30Br4O4/c1-17(2,3)15(23)25-9-11(13(21)7-19)12(14(22)8-20)10-26-16(24)18(4,5)6/h11-14H,7-10H2,1-6H3/t11-,12+,13?,14?.
What are the key properties of [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate?
[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate has a molecular weight of 630.05 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10875917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).