methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C18H17I2NO5 — CID 126134720

About methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126134720) has the molecular formula C18H17I2NO5 and a molecular weight of 581.14 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 126134720
• Molecular Formula: C18H17I2NO5
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.92
• IUPAC Name: methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)cc(I)c1OC
• InChI: InChI=1S/C18H17I2NO5/c1-24-16-9(6-8(19)7-10(16)20)13-14-11(22)4-3-5-12(14)26-17(21)15(13)18(23)25-2/h6-7,13H,3-5,21H2,1-2H3/t13-/m0/s1
• InChIKey: DWGKWHWSBCQUIX-ZDUSSCGKSA-N
• XLogP: 3.37
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The IUPAC name of methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126134720) is methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

What is the SMILES notation for methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The canonical SMILES for methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)cc(I)c1OC.

What is the InChIKey of methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The InChIKey is DWGKWHWSBCQUIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17I2NO5/c1-24-16-9(6-8(19)7-10(16)20)13-14-11(22)4-3-5-12(14)26-17(21)15(13)18(23)25-2/h6-7,13H,3-5,21H2,1-2H3/t13-/m0/s1.

What are the key properties of methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 581.14 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-4-(3,5-diiodo-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).