[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C18H22O12S — CID 59623290

About [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59623290) has the molecular formula C18H22O12S and a molecular weight of 462.43 g/mol. Its IUPAC name is [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
• PubChem CID: 59623290
• Molecular Formula: C18H22O12S
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.08
• IUPAC Name: [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(=O)OC1C2C3(COC(C)=O)OC1(COC(C)=O)CC3OS2(=O)=O
• InChI: InChI=1S/C18H22O12S/c1-9(2)16(22)25-6-13(21)28-14-15-18(8-27-11(4)20)12(29-31(15,23)24)5-17(14,30-18)7-26-10(3)19/h12,14-15H,1,5-8H2,2-4H3
• InChIKey: UPNOCAHNFWANDW-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 59623290) is [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2C3(COC(C)=O)OC1(COC(C)=O)CC3OS2(=O)=O.

What is the InChIKey of [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The InChIKey is UPNOCAHNFWANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O12S/c1-9(2)16(22)25-6-13(21)28-14-15-18(8-27-11(4)20)12(29-31(15,23)24)5-17(14,30-18)7-26-10(3)19/h12,14-15H,1,5-8H2,2-4H3.

What are the key properties of [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 462.43 g/mol, XLogP of -0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59623290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).