bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate

C88H113N3O39S3 — CID 162011263

About bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate

bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate (PubChem CID 162011263) has the molecular formula C88H113N3O39S3 and a molecular weight of 1933.06 g/mol. Its IUPAC name is bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate.

Molecular Properties

• Compound Name: bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
• PubChem CID: 162011263
• Molecular Formula: C88H113N3O39S3
• Molecular Weight: 1933.06 g/mol
• Exact Mass: 1931.61
• IUPAC Name: bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
• SMILES: C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2.C=CC(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.C=CC(=O)OCCCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2
• InChI: InChI=1S/2C15H21NO6S.2C15H18O7.C14H19NO6S.C14H16O7/c2*1-8(2)15(18)21-5-3-4-12(17)22-14-9-6-10-11(7-9)23(19,20)16-13(10)14;2*1-7(2)14(17)19-5-3-4-10(16)21-12-9-6-8-11(20-9)13(12)22-15(8)18;1-2-11(16)20-5-3-4-12(17)21-14-8-6-9-10(7-8)22(18,19)15-13(9)14;1-2-9(15)18-5-3-4-10(16)20-12-8-6-7-11(19-8)13(12)21-14(7)17/h2*9-11,13-14,16H,1,3-7H2,2H3;2*8-9,11-13H,1,3-6H2,2H3;2,8-10,13-15H,1,3-7H2;2,7-8,11-13H,1,3-6H2
• InChIKey: YTMUOSNGPXHIEU-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 560.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1933.06
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?

The IUPAC name of bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate (CID 162011263) is bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate.

What is the SMILES notation for bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?

The canonical SMILES for bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate is C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2.C=CC(=O)OCCCC(=O)OC1C2CC3C(=O)OC1C3O2.C=CC(=O)OCCCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2.

What is the InChIKey of bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?

The InChIKey is YTMUOSNGPXHIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21NO6S.2C15H18O7.C14H19NO6S.C14H16O7/c2*1-8(2)15(18)21-5-3-4-12(17)22-14-9-6-10-11(7-9)23(19,20)16-13(10)14;2*1-7(2)14(17)19-5-3-4-10(16)21-12-9-6-8-11(20-9)13(12)22-15(8)18;1-2-11(16)20-5-3-4-12(17)21-14-8-6-9-10(7-8)22(18,19)15-13(9)14;1-2-9(15)18-5-3-4-10(16)20-12-8-6-7-11(19-8)13(12)21-14(7)17/h2*9-11,13-14,16H,1,3-7H2,2H3;2*8-9,11-13H,1,3-6H2,2H3;2,8-10,13-15H,1,3-7H2;2,7-8,11-13H,1,3-6H2.

What are the key properties of bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?

bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate has a molecular weight of 1933.06 g/mol, XLogP of 2.27, 36 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 162011263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).