[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate

C30H30BrNO7 — CID 118108943

About [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate

[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate (PubChem CID 118108943) has the molecular formula C30H30BrNO7 and a molecular weight of 596.47 g/mol. Its IUPAC name is [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
• PubChem CID: 118108943
• Molecular Formula: C30H30BrNO7
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.12
• IUPAC Name: [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
• SMILES: CO/N=C/[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H30BrNO7/c1-19-5-11-22(12-6-19)28(33)37-18-25(31)27(39-30(35)24-15-9-21(3)10-16-24)26(17-32-36-4)38-29(34)23-13-7-20(2)8-14-23/h5-17,25-27H,18H2,1-4H3/b32-17+/t25-,26+,27+/m0/s1
• InChIKey: NUNFJQACXJBDGB-ANCDCIEZSA-N
• XLogP: 5.62
• TPSA: 100.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate?

The IUPAC name of [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate (CID 118108943) is [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate.

What is the SMILES notation for [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate?

The canonical SMILES for [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate is CO/N=C/[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1.

What is the InChIKey of [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate?

The InChIKey is NUNFJQACXJBDGB-ANCDCIEZSA-N. The full InChI is InChI=1S/C30H30BrNO7/c1-19-5-11-22(12-6-19)28(33)37-18-25(31)27(39-30(35)24-15-9-21(3)10-16-24)26(17-32-36-4)38-29(34)23-13-7-20(2)8-14-23/h5-17,25-27H,18H2,1-4H3/b32-17+/t25-,26+,27+/m0/s1.

What are the key properties of [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate?

[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate has a molecular weight of 596.47 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate is sourced from PubChem (CID 118108943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).