2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C32H29I2O9S- — CID 170531405

IUPAC2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)c(I)c1
InChIInChI=1S/C32H30I2O9S/c33-22-3-1-15(10-23(22)34)30(35)42-28-20-12-21-27(32(37)43-29(21)28)26(20)31(36)41-18-2-4-24(44(38,39)40)19(11-18)25-16-6-13-5-14(8-16)9-17(25)7-13/h1-4,10-11,13-14,16-17,20-21,25-29H,5-9,12H2,(H,38,39,40)/p-1
InChIKeyIMJPNKLFFBRFLP-UHFFFAOYSA-M
MW843.45 g/mol
LogP5.28
Rot. Bonds6

About 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 170531405) has the molecular formula C32H29I2O9S- and a molecular weight of 843.45 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
PubChem CID170531405
Molecular FormulaC32H29I2O9S-
Molecular Weight843.45 g/mol
Exact Mass842.96
IUPAC Name2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)c(I)c1
InChIInChI=1S/C32H30I2O9S/c33-22-3-1-15(10-23(22)34)30(35)42-28-20-12-21-27(32(37)43-29(21)28)26(20)31(36)41-18-2-4-24(44(38,39)40)19(11-18)25-16-6-13-5-14(8-16)9-17(25)7-13/h1-4,10-11,13-14,16-17,20-21,25-29H,5-9,12H2,(H,38,39,40)/p-1
InChIKeyIMJPNKLFFBRFLP-UHFFFAOYSA-M
XLogP5.28
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-adamantyl)-4-[2-(2,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170530943
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531045
4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530972
4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531209
2-cyclohexyl-4-[2-(2,3-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530839
4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 171598022
2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
CID 170530843
phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111798
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165109209
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate
CID 140705909
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177288065

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 170531405) is 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)c(I)c1.
What is the InChIKey of 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The InChIKey is IMJPNKLFFBRFLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H30I2O9S/c33-22-3-1-15(10-23(22)34)30(35)42-28-20-12-21-27(32(37)43-29(21)28)26(20)31(36)41-18-2-4-24(44(38,39)40)19(11-18)25-16-6-13-5-14(8-16)9-17(25)7-13/h1-4,10-11,13-14,16-17,20-21,25-29H,5-9,12H2,(H,38,39,40)/p-1.
What are the key properties of 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 843.45 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 170531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).