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

C28H36N2O6 — CID 23781434

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

prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781434) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781434
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)Cc2ccccc2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C28H36N2O6/c1-3-15-29(19-20-11-7-5-8-12-20)26(33)24-28-14-13-21(36-28)22(27(34)35-18-4-2)23(28)25(32)30(24)16-9-6-10-17-31/h3-5,7-8,11-12,21-24,31H,1-2,6,9-10,13-19H2/t21-,22+,23-,24?,28?/m0/s1
• InChIKey: HOBYIZBNUGWZCD-NZJGDCIOSA-N
• XLogP: 2.47
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	2.47
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 prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781434) is prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)Cc2ccccc2)N(CCCCCO)C(=O)[C@H]13.

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

The InChIKey is HOBYIZBNUGWZCD-NZJGDCIOSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-3-15-29(19-20-11-7-5-8-12-20)26(33)24-28-14-13-21(36-28)22(27(34)35-18-4-2)23(28)25(32)30(24)16-9-6-10-17-31/h3-5,7-8,11-12,21-24,31H,1-2,6,9-10,13-19H2/t21-,22+,23-,24?,28?/m0/s1.

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

prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 2.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).