methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate

C9H15IO3 — CID 10870235

IUPACmethyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate
SMILESCC[C@H]1O[C@H](CC(=O)OC)C[C@@H]1I
InChIInChI=1S/C9H15IO3/c1-3-8-7(10)4-6(13-8)5-9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyVJQUHKRWNMQRNL-BIIVOSGPSA-N
MW298.12 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate

methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate (PubChem CID 10870235) has the molecular formula C9H15IO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate
PubChem CID10870235
Molecular FormulaC9H15IO3
Molecular Weight298.12 g/mol
Exact Mass298.01
IUPAC Namemethyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate
SMILESCC[C@H]1O[C@H](CC(=O)OC)C[C@@H]1I
InChIInChI=1S/C9H15IO3/c1-3-8-7(10)4-6(13-8)5-9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyVJQUHKRWNMQRNL-BIIVOSGPSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate (CID 10870235) is methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate is CC[C@H]1O[C@H](CC(=O)OC)C[C@@H]1I.
What is the InChIKey of methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate?
The InChIKey is VJQUHKRWNMQRNL-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H15IO3/c1-3-8-7(10)4-6(13-8)5-9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate?
methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate has a molecular weight of 298.12 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate is sourced from PubChem (CID 10870235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).