2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H27IO7 — CID 177118439

IUPAC2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C)(C)c1ccc(I)cc1
InChIInChI=1S/C23H27IO7/c1-6-22(2,3)21(27)30-18-16-14(13-15(28-16)17(18)29-19(13)25)20(26)31-23(4,5)11-7-9-12(24)10-8-11/h7-10,13-18H,6H2,1-5H3
InChIKeyWBONBXFVFOECOD-UHFFFAOYSA-N
MW542.37 g/mol
LogP3.36
Rot. Bonds6

About 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177118439) has the molecular formula C23H27IO7 and a molecular weight of 542.37 g/mol. Its IUPAC name is 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177118439
Molecular FormulaC23H27IO7
Molecular Weight542.37 g/mol
Exact Mass542.08
IUPAC Name2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C)(C)c1ccc(I)cc1
InChIInChI=1S/C23H27IO7/c1-6-22(2,3)21(27)30-18-16-14(13-15(28-16)17(18)29-19(13)25)20(26)31-23(4,5)11-7-9-12(24)10-8-11/h7-10,13-18H,6H2,1-5H3
InChIKeyWBONBXFVFOECOD-UHFFFAOYSA-N
XLogP3.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170049567
(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 59397651
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2,2-dibromoacetyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 162508634
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
CID 161240706
methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 160853076
phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111162
2-(4-trimethylsilylphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 177286394
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
2-(4-methoxyphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 20813224
bis(tert-butyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 158273723

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177118439) is 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C)(C)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is WBONBXFVFOECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IO7/c1-6-22(2,3)21(27)30-18-16-14(13-15(28-16)17(18)29-19(13)25)20(26)31-23(4,5)11-7-9-12(24)10-8-11/h7-10,13-18H,6H2,1-5H3.
What are the key properties of 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 542.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)propan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177118439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).