(2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane

C12H23BrO5 — CID 88980041

IUPAC(2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane
SMILESCCOOCC[C@H]1O[C@@H](C)C(Br)C1COOCC
InChIInChI=1S/C12H23BrO5/c1-4-14-16-7-6-11-10(8-17-15-5-2)12(13)9(3)18-11/h9-12H,4-8H2,1-3H3/t9-,10?,11+,12?/m0/s1
InChIKeyZRIBROSXDKHWKS-UZEXVOJHSA-N
MW327.22 g/mol
LogP2.48
Rot. Bonds9

About (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane

(2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane (PubChem CID 88980041) has the molecular formula C12H23BrO5 and a molecular weight of 327.22 g/mol. Its IUPAC name is (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane.

Molecular Properties

Compound Name(2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane
PubChem CID88980041
Molecular FormulaC12H23BrO5
Molecular Weight327.22 g/mol
Exact Mass326.07
IUPAC Name(2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane
SMILESCCOOCC[C@H]1O[C@@H](C)C(Br)C1COOCC
InChIInChI=1S/C12H23BrO5/c1-4-14-16-7-6-11-10(8-17-15-5-2)12(13)9(3)18-11/h9-12H,4-8H2,1-3H3/t9-,10?,11+,12?/m0/s1
InChIKeyZRIBROSXDKHWKS-UZEXVOJHSA-N
XLogP2.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane?
The IUPAC name of (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane (CID 88980041) is (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane.
What is the SMILES notation for (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane?
The canonical SMILES for (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane is CCOOCC[C@H]1O[C@@H](C)C(Br)C1COOCC.
What is the InChIKey of (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane?
The InChIKey is ZRIBROSXDKHWKS-UZEXVOJHSA-N. The full InChI is InChI=1S/C12H23BrO5/c1-4-14-16-7-6-11-10(8-17-15-5-2)12(13)9(3)18-11/h9-12H,4-8H2,1-3H3/t9-,10?,11+,12?/m0/s1.
What are the key properties of (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane?
(2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane has a molecular weight of 327.22 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-bromo-2-(2-ethylperoxyethyl)-3-(ethylperoxymethyl)-5-methyloxolane is sourced from PubChem (CID 88980041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).