prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C31H48N2O6SSi — CID 10817456

About prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 10817456) has the molecular formula C31H48N2O6SSi and a molecular weight of 604.89 g/mol. Its IUPAC name is prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
• PubChem CID: 10817456
• Molecular Formula: C31H48N2O6SSi
• Molecular Weight: 604.89 g/mol
• Exact Mass: 604.30
• IUPAC Name: prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
• SMILES: C=CCOC(=O)C1=C2[C@@H](CS[C@H]3CCN(C(=O)OCC=C)C3)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
• InChI: InChI=1S/C31H48N2O6SSi/c1-9-16-37-29(35)27-25-21(19-40-22-14-15-32(18-22)30(36)38-17-10-2)12-11-13-23(25)26-24(28(34)33(26)27)20(3)39-41(7,8)31(4,5)6/h9-10,20-24,26H,1-2,11-19H2,3-8H3/t20-,21-,22+,23+,24-,26-/m1/s1
• InChIKey: WBQQMMUZRDHADV-IEIPMFGLSA-N
• XLogP: 5.77
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.89
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

The IUPAC name of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 10817456) is prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

What is the SMILES notation for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

The canonical SMILES for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is C=CCOC(=O)C1=C2[C@@H](CS[C@H]3CCN(C(=O)OCC=C)C3)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.

What is the InChIKey of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

The InChIKey is WBQQMMUZRDHADV-IEIPMFGLSA-N. The full InChI is InChI=1S/C31H48N2O6SSi/c1-9-16-37-29(35)27-25-21(19-40-22-14-15-32(18-22)30(36)38-17-10-2)12-11-13-23(25)26-24(28(34)33(26)27)20(3)39-41(7,8)31(4,5)6/h9-10,20-24,26H,1-2,11-19H2,3-8H3/t20-,21-,22+,23+,24-,26-/m1/s1.

What are the key properties of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?

prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 604.89 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 10817456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).