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

C17H17IO6 — CID 170049567

IUPAC2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2O)c1ccc(I)cc1
InChIInChI=1S/C17H17IO6/c1-17(2,7-3-5-8(18)6-4-7)24-16(21)9-10-13-14(23-15(10)20)11(19)12(9)22-13/h3-6,9-14,19H,1-2H3
InChIKeyZOCHUOLKEDCPAW-UHFFFAOYSA-N
MW444.22 g/mol
LogP1.37
Rot. Bonds3

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

2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 170049567) has the molecular formula C17H17IO6 and a molecular weight of 444.22 g/mol. Its IUPAC name is 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID170049567
Molecular FormulaC17H17IO6
Molecular Weight444.22 g/mol
Exact Mass444.01
IUPAC Name2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2O)c1ccc(I)cc1
InChIInChI=1S/C17H17IO6/c1-17(2,7-3-5-8(18)6-4-7)24-16(21)9-10-13-14(23-15(10)20)11(19)12(9)22-13/h3-6,9-14,19H,1-2H3
InChIKeyZOCHUOLKEDCPAW-UHFFFAOYSA-N
XLogP1.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
tert-butyl N-[2-(4-iodophenyl)propan-2-yl]carbamate
CID 133062885
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
CID 59475015
(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 59397651
N-[4-[1-hydroxy-1-(4-iodophenyl)ethyl]phenyl]acetamide
CID 71145880
(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98102783
(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 164765874
[4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium
CID 58372264

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 170049567) is 2-(4-iodophenyl)propan-2-yl 2-hydroxy-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-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2O)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is ZOCHUOLKEDCPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO6/c1-17(2,7-3-5-8(18)6-4-7)24-16(21)9-10-13-14(23-15(10)20)11(19)12(9)22-13/h3-6,9-14,19H,1-2H3.
What are the key properties of 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 444.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 170049567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).