(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H19NO7S — CID 153210774

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 153210774) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 153210774
• Molecular Formula: C16H19NO7S
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.09
• IUPAC Name: (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: NC1C2CC3C1OC(=O)C3C2C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C16H19NO7S/c17-11-6-3-7-10(16(19)23-13(7)11)9(6)15(18)22-12-4-1-5-8(2-4)25(20,21)24-14(5)12/h4-14H,1-3,17H2
• InChIKey: WLTCNFHMYYBQHL-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 121.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.40
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 153210774) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is NC1C2CC3C1OC(=O)C3C2C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is WLTCNFHMYYBQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7S/c17-11-6-3-7-10(16(19)23-13(7)11)9(6)15(18)22-12-4-1-5-8(2-4)25(20,21)24-14(5)12/h4-14H,1-3,17H2.

What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 369.40 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 153210774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).