methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate

C7H11IO4 — CID 154537590

IUPACmethyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CC(I)O1
InChIInChI=1S/C7H11IO4/c1-11-7(10)5-2-4(9)3-6(8)12-5/h4-6,9H,2-3H2,1H3/t4?,5-,6?/m0/s1
InChIKeyGJKZOBSDPZZDDA-XRVVJQKQSA-N
MW286.06 g/mol
LogP0.46
Rot. Bonds1

About methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate

methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate (PubChem CID 154537590) has the molecular formula C7H11IO4 and a molecular weight of 286.06 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate
PubChem CID154537590
Molecular FormulaC7H11IO4
Molecular Weight286.06 g/mol
Exact Mass285.97
IUPAC Namemethyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CC(I)O1
InChIInChI=1S/C7H11IO4/c1-11-7(10)5-2-4(9)3-6(8)12-5/h4-6,9H,2-3H2,1H3/t4?,5-,6?/m0/s1
InChIKeyGJKZOBSDPZZDDA-XRVVJQKQSA-N
XLogP0.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 50.46
H-Bond Donors ≤ 51
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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Related Compounds

dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
CID 92523864
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
methyl (4R)-4-aminooxolane-2-carboxylate
CID 166752126
methyl (2S,5R)-5-hydroxyoxane-2-carboxylate
CID 67431822
methyl (5R)-4,5-diacetyloxy-6-hydroxyoxane-2-carboxylate
CID 129298889
dimethyl 2-iodo-1,3-dioxolane-4,5-dicarboxylate
CID 130308368
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 58683503
4-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 123154768
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate?
The IUPAC name of methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate (CID 154537590) is methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate?
The canonical SMILES for methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate is COC(=O)[C@@H]1CC(O)CC(I)O1.
What is the InChIKey of methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate?
The InChIKey is GJKZOBSDPZZDDA-XRVVJQKQSA-N. The full InChI is InChI=1S/C7H11IO4/c1-11-7(10)5-2-4(9)3-6(8)12-5/h4-6,9H,2-3H2,1H3/t4?,5-,6?/m0/s1.
What are the key properties of methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate?
methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate has a molecular weight of 286.06 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-hydroxy-6-iodooxane-2-carboxylate is sourced from PubChem (CID 154537590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).