2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate

C9H13IO4 — CID 56957630

IUPAC2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CC(=O)O[C@@H]1CI
InChIInChI=1S/C9H13IO4/c1-6(11)13-3-2-7-4-9(12)14-8(7)5-10/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyPXIXMHGGPWCULE-JGVFFNPUSA-N
MW312.10 g/mol
LogP1.31
Rot. Bonds4

About 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate

2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate (PubChem CID 56957630) has the molecular formula C9H13IO4 and a molecular weight of 312.10 g/mol. Its IUPAC name is 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate
PubChem CID56957630
Molecular FormulaC9H13IO4
Molecular Weight312.10 g/mol
Exact Mass311.99
IUPAC Name2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CC(=O)O[C@@H]1CI
InChIInChI=1S/C9H13IO4/c1-6(11)13-3-2-7-4-9(12)14-8(7)5-10/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyPXIXMHGGPWCULE-JGVFFNPUSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate?
The IUPAC name of 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate (CID 56957630) is 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate?
The canonical SMILES for 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate is CC(=O)OCC[C@H]1CC(=O)O[C@@H]1CI.
What is the InChIKey of 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate?
The InChIKey is PXIXMHGGPWCULE-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13IO4/c1-6(11)13-3-2-7-4-9(12)14-8(7)5-10/h7-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate?
2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate has a molecular weight of 312.10 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate is sourced from PubChem (CID 56957630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).