methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C20H18INO4 — CID 101377966

IUPACmethyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)N1[C@@H]2OC(=O)[C@H](c3ccc(C)cc3)[C@H]1c1ccccc1[C@@H]2I
InChIInChI=1S/C20H18INO4/c1-11-7-9-12(10-8-11)15-17-14-6-4-3-5-13(14)16(21)18(26-19(15)23)22(17)20(24)25-2/h3-10,15-18H,1-2H3/t15-,16+,17-,18-/m1/s1
InChIKeyNPMFVODYTDELHG-XMTFNYHQSA-N
MW463.27 g/mol
LogP4.26
Rot. Bonds1

About methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 101377966) has the molecular formula C20H18INO4 and a molecular weight of 463.27 g/mol. Its IUPAC name is methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID101377966
Molecular FormulaC20H18INO4
Molecular Weight463.27 g/mol
Exact Mass463.03
IUPAC Namemethyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)N1[C@@H]2OC(=O)[C@H](c3ccc(C)cc3)[C@H]1c1ccccc1[C@@H]2I
InChIInChI=1S/C20H18INO4/c1-11-7-9-12(10-8-11)15-17-14-6-4-3-5-13(14)16(21)18(26-19(15)23)22(17)20(24)25-2/h3-10,15-18H,1-2H3/t15-,16+,17-,18-/m1/s1
InChIKeyNPMFVODYTDELHG-XMTFNYHQSA-N
XLogP4.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 101377966) is methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is COC(=O)N1[C@@H]2OC(=O)[C@H](c3ccc(C)cc3)[C@H]1c1ccccc1[C@@H]2I.
What is the InChIKey of methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is NPMFVODYTDELHG-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H18INO4/c1-11-7-9-12(10-8-11)15-17-14-6-4-3-5-13(14)16(21)18(26-19(15)23)22(17)20(24)25-2/h3-10,15-18H,1-2H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 463.27 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 101377966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).