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

C30H41I3O9 — CID 171726392

IUPAC3-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C30H41I3O9/c1-9-29(7,25(36)39-11-10-38-23(34)20-12-18(31)13-21(32)22(20)33)17-30(8,26(37)42-27(2,3)4)16-28(5,6)24(35)41-15-19-14-40-19/h12-13,19H,9-11,14-17H2,1-8H3
InChIKeyBYVVMDLIFDCZDC-UHFFFAOYSA-N
MW926.36 g/mol
LogP6.71
Rot. Bonds14

About 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

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 (PubChem CID 171726392) has the molecular formula C30H41I3O9 and a molecular weight of 926.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171726392
Molecular FormulaC30H41I3O9
Molecular Weight926.36 g/mol
Exact Mass925.99
IUPAC Name3-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C30H41I3O9/c1-9-29(7,25(36)39-11-10-38-23(34)20-12-18(31)13-21(32)22(20)33)17-30(8,26(37)42-27(2,3)4)16-28(5,6)24(35)41-15-19-14-40-19/h12-13,19H,9-11,14-17H2,1-8H3
InChIKeyBYVVMDLIFDCZDC-UHFFFAOYSA-N
XLogP6.71
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.36
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726420
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
CID 162098334
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-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
CID 158847630
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate
CID 154589793
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
5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158265397
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
CID 146430799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 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?
The InChIKey is BYVVMDLIFDCZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41I3O9/c1-9-29(7,25(36)39-11-10-38-23(34)20-12-18(31)13-21(32)22(20)33)17-30(8,26(37)42-27(2,3)4)16-28(5,6)24(35)41-15-19-14-40-19/h12-13,19H,9-11,14-17H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 926.36 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171726392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).