prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H45BrN2O6 — CID 23782209

About prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23782209) has the molecular formula C29H45BrN2O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23782209
• Molecular Formula: C29H45BrN2O6
• Molecular Weight: 597.59 g/mol
• Exact Mass: 596.25
• IUPAC Name: prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C29H45BrN2O6/c1-8-13-32(28(6,7)18-27(3,4)5)25(35)23-29-17-19(30)22(38-29)20(26(36)37-16-9-2)21(29)24(34)31(23)14-11-10-12-15-33/h8-9,19-23,33H,1-2,10-18H2,3-7H3/t19?,20-,21-,22-,23?,29?/m0/s1
• InChIKey: AFOYCIDGNZGFQE-IQERYZAKSA-N
• XLogP: 3.86
• 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	597.59
LogP ≤ 5	3.86
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23782209) is prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3.

What is the InChIKey of prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is AFOYCIDGNZGFQE-IQERYZAKSA-N. The full InChI is InChI=1S/C29H45BrN2O6/c1-8-13-32(28(6,7)18-27(3,4)5)25(35)23-29-17-19(30)22(38-29)20(26(36)37-16-9-2)21(29)24(34)31(23)14-11-10-12-15-33/h8-9,19-23,33H,1-2,10-18H2,3-7H3/t19?,20-,21-,22-,23?,29?/m0/s1.

What are the key properties of prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 597.59 g/mol, XLogP of 3.86, 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,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23782209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).