5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid

C26H34O15S2 — CID 161499516

About 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid

5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid (PubChem CID 161499516) has the molecular formula C26H34O15S2 and a molecular weight of 650.68 g/mol. Its IUPAC name is 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid.

Molecular Properties

• Compound Name: 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
• PubChem CID: 161499516
• Molecular Formula: C26H34O15S2
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.13
• IUPAC Name: 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
• SMILES: C=C(C)C(=O)OCC(=O)O.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.O=S1(=O)OC2C(O)C3CC2C1C3
• InChI: InChI=1S/C13H16O7S.C7H10O4S.C6H8O4/c1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;1-4(2)6(9)10-3-5(7)8/h7-9,11-12H,1,3-5H2,2H3;3-8H,1-2H2;1,3H2,2H3,(H,7,8)
• InChIKey: WGQORVZEDNYWMN-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 223.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid?

The IUPAC name of 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid (CID 161499516) is 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid.

What is the SMILES notation for 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid?

The canonical SMILES for 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid is C=C(C)C(=O)OCC(=O)O.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.O=S1(=O)OC2C(O)C3CC2C1C3.

What is the InChIKey of 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid?

The InChIKey is WGQORVZEDNYWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S.C7H10O4S.C6H8O4/c1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;1-4(2)6(9)10-3-5(7)8/h7-9,11-12H,1,3-5H2,2H3;3-8H,1-2H2;1,3H2,2H3,(H,7,8).

What are the key properties of 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid?

5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid has a molecular weight of 650.68 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 14 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-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid is sourced from PubChem (CID 161499516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).