prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C32H34N2O9S — CID 59951158

About prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 59951158) has the molecular formula C32H34N2O9S and a molecular weight of 622.70 g/mol. Its IUPAC name is prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
• PubChem CID: 59951158
• Molecular Formula: C32H34N2O9S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.20
• IUPAC Name: prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
• SMILES: C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C3C(N4c5cccc6c(CCO)ccc(c56)S4(=O)=O)CCC[C@@H]3C12
• InChI: InChI=1S/C32H34N2O9S/c1-4-16-41-32(38)29-27-21(28-25(30(36)33(28)29)18(3)31(37)43-42-17-5-2)9-7-11-23(27)34-22-10-6-8-20-19(14-15-35)12-13-24(26(20)22)44(34,39)40/h4-6,8,10,12-13,18,21,23,25,28,35H,1-2,7,9,11,14-17H2,3H3/t18?,21-,23?,25?,28?/m0/s1
• InChIKey: VGYOPDQEDZQBHB-UNZOHJSESA-N
• XLogP: 3.17
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

The IUPAC name of prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 59951158) is prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

What is the SMILES notation for prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

The canonical SMILES for prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C3C(N4c5cccc6c(CCO)ccc(c56)S4(=O)=O)CCC[C@@H]3C12.

What is the InChIKey of prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

The InChIKey is VGYOPDQEDZQBHB-UNZOHJSESA-N. The full InChI is InChI=1S/C32H34N2O9S/c1-4-16-41-32(38)29-27-21(28-25(30(36)33(28)29)18(3)31(37)43-42-17-5-2)9-7-11-23(27)34-22-10-6-8-20-19(14-15-35)12-13-24(26(20)22)44(34,39)40/h4-6,8,10,12-13,18,21,23,25,28,35H,1-2,7,9,11,14-17H2,3H3/t18?,21-,23?,25?,28?/m0/s1.

What are the key properties of prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 622.70 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 59951158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).