prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H27NO6 — CID 15159142

About prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15159142) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 15159142
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc5ccccc5c4c3)C[C@H]12
• InChI: InChI=1S/C30H27NO6/c1-4-14-35-29(33)27-24(17-25-26(28(32)31(25)27)18(3)37-30(34)36-15-5-2)21-13-12-20-11-10-19-8-6-7-9-22(19)23(20)16-21/h4-13,16,18,25-26H,1-2,14-15,17H2,3H3/t18-,25-,26-/m1/s1
• InChIKey: CROWHDRAPDXWFP-IAIFEWERSA-N
• XLogP: 5.39
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15159142) is prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc5ccccc5c4c3)C[C@H]12.

What is the InChIKey of prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is CROWHDRAPDXWFP-IAIFEWERSA-N. The full InChI is InChI=1S/C30H27NO6/c1-4-14-35-29(33)27-24(17-25-26(28(32)31(25)27)18(3)37-30(34)36-15-5-2)21-13-12-20-11-10-19-8-6-7-9-22(19)23(20)16-21/h4-13,16,18,25-26H,1-2,14-15,17H2,3H3/t18-,25-,26-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15159142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).