dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate

C14H15IO7 — CID 134833424

IUPACdimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate
SMILESCOC(=O)C(OC(=O)Cc1ccccc1I)[C@@H](O)C(=O)OC
InChIInChI=1S/C14H15IO7/c1-20-13(18)11(17)12(14(19)21-2)22-10(16)7-8-5-3-4-6-9(8)15/h3-6,11-12,17H,7H2,1-2H3/t11-,12?/m1/s1
InChIKeyGLPYIKJDIKAGOH-JHJMLUEUSA-N
MW422.17 g/mol
LogP0.45
Rot. Bonds6

About dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate

dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate (PubChem CID 134833424) has the molecular formula C14H15IO7 and a molecular weight of 422.17 g/mol. Its IUPAC name is dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate
PubChem CID134833424
Molecular FormulaC14H15IO7
Molecular Weight422.17 g/mol
Exact Mass421.99
IUPAC Namedimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate
SMILESCOC(=O)C(OC(=O)Cc1ccccc1I)[C@@H](O)C(=O)OC
InChIInChI=1S/C14H15IO7/c1-20-13(18)11(17)12(14(19)21-2)22-10(16)7-8-5-3-4-6-9(8)15/h3-6,11-12,17H,7H2,1-2H3/t11-,12?/m1/s1
InChIKeyGLPYIKJDIKAGOH-JHJMLUEUSA-N
XLogP0.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.17
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 3-(2-iodophenyl)-2-oxopropanoate
CID 18370904
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
2-amino-N-[(2-iodophenyl)methyl]propanamide
CID 77144463
methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate
CID 102443843
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate
CID 119038624

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate?
The IUPAC name of dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate (CID 134833424) is dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate.
What is the SMILES notation for dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate?
The canonical SMILES for dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate is COC(=O)C(OC(=O)Cc1ccccc1I)[C@@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate?
The InChIKey is GLPYIKJDIKAGOH-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H15IO7/c1-20-13(18)11(17)12(14(19)21-2)22-10(16)7-8-5-3-4-6-9(8)15/h3-6,11-12,17H,7H2,1-2H3/t11-,12?/m1/s1.
What are the key properties of dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate?
dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate has a molecular weight of 422.17 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate is sourced from PubChem (CID 134833424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).