(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C16H15I3O5 — CID 99653316

IUPAC(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)OCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C16H15I3O5/c17-9-7-12(18)14(13(19)8-9)23-5-6-24-16(22)11-4-2-1-3-10(11)15(20)21/h1-2,7-8,10-11H,3-6H2,(H,20,21)/t10-,11+/m0/s1
InChIKeyAHTZPUQPYGNFAB-WDEREUQCSA-N
MW668.00 g/mol
LogP4.09
Rot. Bonds6

About (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 99653316) has the molecular formula C16H15I3O5 and a molecular weight of 668.00 g/mol. Its IUPAC name is (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID99653316
Molecular FormulaC16H15I3O5
Molecular Weight668.00 g/mol
Exact Mass667.81
IUPAC Name(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)OCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C16H15I3O5/c17-9-7-12(18)14(13(19)8-9)23-5-6-24-16(22)11-4-2-1-3-10(11)15(20)21/h1-2,7-8,10-11H,3-6H2,(H,20,21)/t10-,11+/m0/s1
InChIKeyAHTZPUQPYGNFAB-WDEREUQCSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.00
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 99653316) is (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)OCCOc1c(I)cc(I)cc1I.
What is the InChIKey of (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AHTZPUQPYGNFAB-WDEREUQCSA-N. The full InChI is InChI=1S/C16H15I3O5/c17-9-7-12(18)14(13(19)8-9)23-5-6-24-16(22)11-4-2-1-3-10(11)15(20)21/h1-2,7-8,10-11H,3-6H2,(H,20,21)/t10-,11+/m0/s1.
What are the key properties of (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 668.00 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 99653316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).