(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one

C7H11BrO3 — CID 11229802

IUPAC(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@H](CCBr)O1
InChIInChI=1S/C7H11BrO3/c1-7(2)10-5(3-4-8)6(9)11-7/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyOUQKGLRPEIEHJI-YFKPBYRVSA-N
MW223.07 g/mol
LogP1.45
Rot. Bonds2

About (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 11229802) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID11229802
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@H](CCBr)O1
InChIInChI=1S/C7H11BrO3/c1-7(2)10-5(3-4-8)6(9)11-7/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyOUQKGLRPEIEHJI-YFKPBYRVSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one (CID 11229802) is (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one is CC1(C)OC(=O)[C@H](CCBr)O1.
What is the InChIKey of (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is OUQKGLRPEIEHJI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-7(2)10-5(3-4-8)6(9)11-7/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 223.07 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 11229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).