(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate

C20H24O12S2 — CID 123593678

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate (PubChem CID 123593678) has the molecular formula C20H24O12S2 and a molecular weight of 520.53 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate.

Molecular Properties

• Compound Name: (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate
• PubChem CID: 123593678
• Molecular Formula: C20H24O12S2
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.07
• IUPAC Name: (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate
• SMILES: C=C(C)C(=O)OC1C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2
• InChI: InChI=1S/2C10H12O6S/c1-4(2)10(11)15-7-5-3-6-8(14-5)9(7)17(12,13)16-6;1-3-6(11)15-7-5-4-10(2)9(14-5)8(7)17(12,13)16-10/h5-9H,1,3H2,2H3;3,5,7-9H,1,4H2,2H3
• InChIKey: ZYEXBQPACSRSNU-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate?

The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate (CID 123593678) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate.

What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate?

The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate is C=C(C)C(=O)OC1C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2.

What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate?

The InChIKey is ZYEXBQPACSRSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O6S/c1-4(2)10(11)15-7-5-3-6-8(14-5)9(7)17(12,13)16-6;1-3-6(11)15-7-5-4-10(2)9(14-5)8(7)17(12,13)16-10/h5-9H,1,3H2,2H3;3,5,7-9H,1,4H2,2H3.

What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate?

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate has a molecular weight of 520.53 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate is sourced from PubChem (CID 123593678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).