(5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C24H37BrN2O6 — CID 23895990

About (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23895990) has the molecular formula C24H37BrN2O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23895990
• Molecular Formula: C24H37BrN2O6
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.18
• IUPAC Name: (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C24H37BrN2O6/c1-3-5-8-12-26(11-4-2)22(30)20-24-15-16(25)19(33-24)17(23(31)32)18(24)21(29)27(20)13-9-6-7-10-14-28/h4,16-20,28H,2-3,5-15H2,1H3,(H,31,32)/t16?,17-,18+,19-,20?,24?/m1/s1
• InChIKey: DICVKVLWQVXPLS-LMOGFREKSA-N
• XLogP: 2.58
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23895990) is (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3OC12CC3Br.

What is the InChIKey of (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is DICVKVLWQVXPLS-LMOGFREKSA-N. The full InChI is InChI=1S/C24H37BrN2O6/c1-3-5-8-12-26(11-4-2)22(30)20-24-15-16(25)19(33-24)17(23(31)32)18(24)21(29)27(20)13-9-6-7-10-14-28/h4,16-20,28H,2-3,5-15H2,1H3,(H,31,32)/t16?,17-,18+,19-,20?,24?/m1/s1.

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

(5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 529.47 g/mol, XLogP of 2.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23895990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).