methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate

C12H13IO4 — CID 175424086

IUPACmethyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1O[C@H](C)OC1c1ccccc1I
InChIInChI=1S/C12H13IO4/c1-7-16-10(11(17-7)12(14)15-2)8-5-3-4-6-9(8)13/h3-7,10-11H,1-2H3/t7-,10?,11?/m1/s1
InChIKeyADJSTZGNQDCVHW-CAZGOSDBSA-N
MW348.14 g/mol
LogP2.27
Rot. Bonds2

About methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate

methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate (PubChem CID 175424086) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
PubChem CID175424086
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Namemethyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1O[C@H](C)OC1c1ccccc1I
InChIInChI=1S/C12H13IO4/c1-7-16-10(11(17-7)12(14)15-2)8-5-3-4-6-9(8)13/h3-7,10-11H,1-2H3/t7-,10?,11?/m1/s1
InChIKeyADJSTZGNQDCVHW-CAZGOSDBSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 90018589
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 90019177
methyl (4R,5S)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 118151787
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl (4R,5S)-5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175903126
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
CID 13146086
methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate
CID 13411324
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate (CID 175424086) is methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate is COC(=O)C1O[C@H](C)OC1c1ccccc1I.
What is the InChIKey of methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ADJSTZGNQDCVHW-CAZGOSDBSA-N. The full InChI is InChI=1S/C12H13IO4/c1-7-16-10(11(17-7)12(14)15-2)8-5-3-4-6-9(8)13/h3-7,10-11H,1-2H3/t7-,10?,11?/m1/s1.
What are the key properties of methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate has a molecular weight of 348.14 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 175424086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).