2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one

C28H34Br2O8 — CID 102594149

About 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one

2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one (PubChem CID 102594149) has the molecular formula C28H34Br2O8 and a molecular weight of 658.38 g/mol. Its IUPAC name is 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
• PubChem CID: 102594149
• Molecular Formula: C28H34Br2O8
• Molecular Weight: 658.38 g/mol
• Exact Mass: 656.06
• IUPAC Name: 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
• SMILES: CCC(Br)C(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)C(Br)CC)cc1OCCOCCO2
• InChI: InChI=1S/C28H34Br2O8/c1-3-21(29)27(31)19-5-7-23-25(17-19)37-15-11-33-10-14-36-24-8-6-20(28(32)22(30)4-2)18-26(24)38-16-12-34-9-13-35-23/h5-8,17-18,21-22H,3-4,9-16H2,1-2H3
• InChIKey: DPEBQEONOHQOQQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.38
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one?

The IUPAC name of 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one (CID 102594149) is 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one.

What is the SMILES notation for 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one?

The canonical SMILES for 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one is CCC(Br)C(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)C(Br)CC)cc1OCCOCCO2.

What is the InChIKey of 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one?

The InChIKey is DPEBQEONOHQOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Br2O8/c1-3-21(29)27(31)19-5-7-23-25(17-19)37-15-11-33-10-14-36-24-8-6-20(28(32)22(30)4-2)18-26(24)38-16-12-34-9-13-35-23/h5-8,17-18,21-22H,3-4,9-16H2,1-2H3.

What are the key properties of 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one?

2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one has a molecular weight of 658.38 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one is sourced from PubChem (CID 102594149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).