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

C30H42N2O6 — CID 23894487

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

ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894487) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894487
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(CCCCC)C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C30H42N2O6/c1-5-9-13-19-31(18-6-2)27(35)25-30-17-16-29(7-3,38-30)24(28(36)37-8-4)23(30)26(34)32(25)22(20-33)21-14-11-10-12-15-21/h6,10-12,14-15,22-25,33H,2,5,7-9,13,16-20H2,1,3-4H3/t22-,23+,24+,25?,29-,30?/m1/s1
• InChIKey: VPUAZDSBIRZZAP-AVOGRCKQSA-N
• XLogP: 3.64
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894487) is ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCCCC)C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3.

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

The InChIKey is VPUAZDSBIRZZAP-AVOGRCKQSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-5-9-13-19-31(18-6-2)27(35)25-30-17-16-29(7-3,38-30)24(28(36)37-8-4)23(30)26(34)32(25)22(20-33)21-14-11-10-12-15-21/h6,10-12,14-15,22-25,33H,2,5,7-9,13,16-20H2,1,3-4H3/t22-,23+,24+,25?,29-,30?/m1/s1.

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

ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).