[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C19H24O11S — CID 59623421

About [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59623421) has the molecular formula C19H24O11S and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
• PubChem CID: 59623421
• Molecular Formula: C19H24O11S
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.10
• IUPAC Name: [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(=O)OC1C2OS(=O)(=O)C3CC1(COC(C)=O)CC23COC(C)=O
• InChI: InChI=1S/C19H24O11S/c1-10(2)17(23)26-6-14(22)29-15-16-19(9-28-12(4)21)7-18(15,8-27-11(3)20)5-13(19)31(24,25)30-16/h13,15-16H,1,5-9H2,2-4H3
• InChIKey: LSJPSUGDNLLGLN-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 59623421) is [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2OS(=O)(=O)C3CC1(COC(C)=O)CC23COC(C)=O.

What is the InChIKey of [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The InChIKey is LSJPSUGDNLLGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O11S/c1-10(2)17(23)26-6-14(22)29-15-16-19(9-28-12(4)21)7-18(15,8-27-11(3)20)5-13(19)31(24,25)30-16/h13,15-16H,1,5-9H2,2-4H3.

What are the key properties of [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 460.46 g/mol, XLogP of 0.02, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59623421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).