1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate

C22H28I2O7 — CID 162098334

IUPAC1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCOC(=O)Cc1ccc(I)cc1I
InChIInChI=1S/C22H28I2O7/c1-21(2,13-22(3,4)20(27)31-12-16-11-30-16)19(26)29-8-7-28-18(25)9-14-5-6-15(23)10-17(14)24/h5-6,10,16H,7-9,11-13H2,1-4H3
InChIKeyBVVOXJIKQINEOX-UHFFFAOYSA-N
MW658.27 g/mol
LogP3.91
Rot. Bonds11

About 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate

1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 162098334) has the molecular formula C22H28I2O7 and a molecular weight of 658.27 g/mol. Its IUPAC name is 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
PubChem CID162098334
Molecular FormulaC22H28I2O7
Molecular Weight658.27 g/mol
Exact Mass657.99
IUPAC Name1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCOC(=O)Cc1ccc(I)cc1I
InChIInChI=1S/C22H28I2O7/c1-21(2,13-22(3,4)20(27)31-12-16-11-30-16)19(26)29-8-7-28-18(25)9-14-5-6-15(23)10-17(14)24/h5-6,10,16H,7-9,11-13H2,1-4H3
InChIKeyBVVOXJIKQINEOX-UHFFFAOYSA-N
XLogP3.91
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
CID 158847630
1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
CID 158847629
3-O-tert-butyl 1-O-(oxiran-2-ylmethyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726392
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate
CID 122573053
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
CID 157414291
5-O-(3-hydroxypropyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59113789

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate (CID 162098334) is 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate is CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCOC(=O)Cc1ccc(I)cc1I.
What is the InChIKey of 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is BVVOXJIKQINEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28I2O7/c1-21(2,13-22(3,4)20(27)31-12-16-11-30-16)19(26)29-8-7-28-18(25)9-14-5-6-15(23)10-17(14)24/h5-6,10,16H,7-9,11-13H2,1-4H3.
What are the key properties of 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 658.27 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 162098334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).