hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H39BrN2O7 — CID 23896074

About hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23896074) has the molecular formula C34H39BrN2O7 and a molecular weight of 667.60 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23896074
• Molecular Formula: C34H39BrN2O7
• Molecular Weight: 667.60 g/mol
• Exact Mass: 666.19
• IUPAC Name: hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C34H39BrN2O7/c1-4-6-7-11-19-43-33(41)27-28-31(39)37(26(21-38)22-12-9-8-10-13-22)30(34(28)20-25(35)29(27)44-34)32(40)36(18-5-2)23-14-16-24(42-3)17-15-23/h4-5,8-10,12-17,25-30,38H,1-2,6-7,11,18-21H2,3H3/t25?,26-,27+,28+,29+,30?,34?/m1/s1
• InChIKey: UHVIWJBQOGPWKV-FKYVNNEDSA-N
• XLogP: 4.60
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23896074) is hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1O3.

What is the InChIKey of hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is UHVIWJBQOGPWKV-FKYVNNEDSA-N. The full InChI is InChI=1S/C34H39BrN2O7/c1-4-6-7-11-19-43-33(41)27-28-31(39)37(26(21-38)22-12-9-8-10-13-22)30(34(28)20-25(35)29(27)44-34)32(40)36(18-5-2)23-14-16-24(42-3)17-15-23/h4-5,8-10,12-17,25-30,38H,1-2,6-7,11,18-21H2,3H3/t25?,26-,27+,28+,29+,30?,34?/m1/s1.

What are the key properties of hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 667.60 g/mol, XLogP of 4.60, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).