prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C33H33NO8 — CID 59965549

About prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59965549) has the molecular formula C33H33NO8 and a molecular weight of 571.63 g/mol. Its IUPAC name is prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59965549
• Molecular Formula: C33H33NO8
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.22
• IUPAC Name: prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3cccc4c3-c3ccc(CC)cc3C4=O)[C@H](C)C12
• InChI: InChI=1S/C33H33NO8/c1-6-14-39-33(38)29-24(18(4)28-26(31(36)34(28)29)19(5)32(37)42-41-15-7-2)17-40-25-11-9-10-22-27(25)21-13-12-20(8-3)16-23(21)30(22)35/h6-7,9-13,16,18-19,26,28H,1-2,8,14-15,17H2,3-5H3/t18-,19?,26?,28?/m0/s1
• InChIKey: SOYXOVGOVAXYAG-VJVDEUKGSA-N
• XLogP: 4.60
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59965549) is prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3cccc4c3-c3ccc(CC)cc3C4=O)[C@H](C)C12.

What is the InChIKey of prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SOYXOVGOVAXYAG-VJVDEUKGSA-N. The full InChI is InChI=1S/C33H33NO8/c1-6-14-39-33(38)29-24(18(4)28-26(31(36)34(28)29)19(5)32(37)42-41-15-7-2)17-40-25-11-9-10-22-27(25)21-13-12-20(8-3)16-23(21)30(22)35/h6-7,9-13,16,18-19,26,28H,1-2,8,14-15,17H2,3-5H3/t18-,19?,26?,28?/m0/s1.

What are the key properties of prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 571.63 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59965549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).