2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate

C66H93NO31S4 — CID 161392139

About 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 161392139) has the molecular formula C66H93NO31S4 and a molecular weight of 1524.71 g/mol. Its IUPAC name is 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate
• PubChem CID: 161392139
• Molecular Formula: C66H93NO31S4
• Molecular Weight: 1524.71 g/mol
• Exact Mass: 1523.46
• IUPAC Name: 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOC(=O)COC1(C)C2(C)CC3C(C2C)C1(C)OS3(=O)=O.C=C(C)C(=O)OCCOC(=O)COC1(C)C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCCOC(=O)COC1C2OS(=O)(=O)C3CC1C(C)(C)C23.C=CC(=O)OCCNC(=O)COC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C19H28O8S.C17H24O8S.C16H22O8S.C14H19NO7S/c1-11(2)16(21)25-8-7-24-14(20)10-26-19(6)17(4)9-13-15(12(17)3)18(19,5)27-28(13,22)23;1-9(2)16(19)23-6-5-22-12(18)8-24-14-10-7-11-13(17(10,3)4)15(14)25-26(11,20)21;1-9(2)15(18)22-5-4-21-13(17)8-23-16(3)10-6-11-12(7-10)25(19,20)24-14(11)16;1-2-12(17)20-4-3-15-11(16)7-21-13-8-5-9-10(6-8)23(18,19)22-14(9)13/h12-13,15H,1,7-10H2,2-6H3;10-11,13-15H,1,5-8H2,2-4H3;10-12,14H,1,4-8H2,2-3H3;2,8-10,13-14H,1,3-7H2,(H,15,16)
• InChIKey: VTCXGDSKFNPFJM-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 423.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1524.71
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate (CID 161392139) is 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)COC1(C)C2(C)CC3C(C2C)C1(C)OS3(=O)=O.C=C(C)C(=O)OCCOC(=O)COC1(C)C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCCOC(=O)COC1C2OS(=O)(=O)C3CC1C(C)(C)C23.C=CC(=O)OCCNC(=O)COC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate?

The InChIKey is VTCXGDSKFNPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O8S.C17H24O8S.C16H22O8S.C14H19NO7S/c1-11(2)16(21)25-8-7-24-14(20)10-26-19(6)17(4)9-13-15(12(17)3)18(19,5)27-28(13,22)23;1-9(2)16(19)23-6-5-22-12(18)8-24-14-10-7-11-13(17(10,3)4)15(14)25-26(11,20)21;1-9(2)15(18)22-5-4-21-13(17)8-23-16(3)10-6-11-12(7-10)25(19,20)24-14(11)16;1-2-12(17)20-4-3-15-11(16)7-21-13-8-5-9-10(6-8)23(18,19)22-14(9)13/h12-13,15H,1,7-10H2,2-6H3;10-11,13-15H,1,5-8H2,2-4H3;10-12,14H,1,4-8H2,2-3H3;2,8-10,13-14H,1,3-7H2,(H,15,16).

What are the key properties of 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate?

2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 1524.71 g/mol, XLogP of 2.31, 28 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161392139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).