1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate

C22H27I3O7 — CID 158847630

IUPAC1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCCC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C22H27I3O7/c1-21(2,12-22(3,4)20(28)31-11-14-10-30-14)19(27)29-7-5-6-17(26)32-18-15(24)8-13(23)9-16(18)25/h8-9,14H,5-7,10-12H2,1-4H3
InChIKeyKMXXNISNBYRSKE-UHFFFAOYSA-N
MW784.16 g/mol
LogP5.11
Rot. Bonds11

About 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate

1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate (PubChem CID 158847630) has the molecular formula C22H27I3O7 and a molecular weight of 784.16 g/mol. Its IUPAC name is 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
PubChem CID158847630
Molecular FormulaC22H27I3O7
Molecular Weight784.16 g/mol
Exact Mass783.89
IUPAC Name1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCCC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C22H27I3O7/c1-21(2,12-22(3,4)20(28)31-11-14-10-30-14)19(27)29-7-5-6-17(26)32-18-15(24)8-13(23)9-16(18)25/h8-9,14H,5-7,10-12H2,1-4H3
InChIKeyKMXXNISNBYRSKE-UHFFFAOYSA-N
XLogP5.11
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.16
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
CID 158847629
1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
CID 162098334
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
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate
CID 154609212
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
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-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate (CID 158847630) is 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate is CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCCC(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate?
The InChIKey is KMXXNISNBYRSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27I3O7/c1-21(2,12-22(3,4)20(28)31-11-14-10-30-14)19(27)29-7-5-6-17(26)32-18-15(24)8-13(23)9-16(18)25/h8-9,14H,5-7,10-12H2,1-4H3.
What are the key properties of 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate?
1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate has a molecular weight of 784.16 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 158847630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).