prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H38N2O6 — CID 23923161

About prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923161) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23923161
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C33H38N2O6/c1-4-19-34(21-23-13-9-7-10-14-23)30(38)28-33-18-17-32(6-3,41-33)27(31(39)40-20-5-2)26(33)29(37)35(28)25(22-36)24-15-11-8-12-16-24/h4-5,7-16,25-28,36H,1-2,6,17-22H2,3H3/t25-,26+,27+,28?,32-,33?/m1/s1
• InChIKey: KBEBLLBQJDJCAQ-WEZZZIFMSA-N
• XLogP: 3.82
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923161) is prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(CC)O3.

What is the InChIKey of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is KBEBLLBQJDJCAQ-WEZZZIFMSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-4-19-34(21-23-13-9-7-10-14-23)30(38)28-33-18-17-32(6-3,41-33)27(31(39)40-20-5-2)26(33)29(37)35(28)25(22-36)24-15-11-8-12-16-24/h4-5,7-16,25-28,36H,1-2,6,17-22H2,3H3/t25-,26+,27+,28?,32-,33?/m1/s1.

What are the key properties of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).