diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate

C11H17BrO6 — CID 10782268

IUPACdiethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(CBr)O[C@H]1C(=O)OCC
InChIInChI=1S/C11H17BrO6/c1-4-15-9(13)7-8(10(14)16-5-2)18-11(3,6-12)17-7/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyKNLQAAVSQSQKAX-HTQZYQBOSA-N
MW325.16 g/mol
LogP1.01
Rot. Bonds5

About diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 10782268) has the molecular formula C11H17BrO6 and a molecular weight of 325.16 g/mol. Its IUPAC name is diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID10782268
Molecular FormulaC11H17BrO6
Molecular Weight325.16 g/mol
Exact Mass324.02
IUPAC Namediethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(CBr)O[C@H]1C(=O)OCC
InChIInChI=1S/C11H17BrO6/c1-4-15-9(13)7-8(10(14)16-5-2)18-11(3,6-12)17-7/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyKNLQAAVSQSQKAX-HTQZYQBOSA-N
XLogP1.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 162400717
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
CID 131848895
CID 131848895
trans-ethyl (1R,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134865011
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 22852087
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate (CID 10782268) is diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC(C)(CBr)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is KNLQAAVSQSQKAX-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H17BrO6/c1-4-15-9(13)7-8(10(14)16-5-2)18-11(3,6-12)17-7/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 325.16 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 10782268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).