[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate

C19H19BrCl2N2O6 — CID 15407222

About [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate

[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate (PubChem CID 15407222) has the molecular formula C19H19BrCl2N2O6 and a molecular weight of 522.18 g/mol. Its IUPAC name is [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
• PubChem CID: 15407222
• Molecular Formula: C19H19BrCl2N2O6
• Molecular Weight: 522.18 g/mol
• Exact Mass: 519.98
• IUPAC Name: [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1C[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H19BrCl2N2O6/c1-8(25)28-7-11-4-16(18(30-10(3)27)17(11)29-9(2)26)24-15-6-13(22)12(21)5-14(15)23-19(24)20/h5-6,11,16-18H,4,7H2,1-3H3/t11-,16-,17-,18+/m0/s1
• InChIKey: VPMGEQVTMKHEJW-ATEKPKPVSA-N
• XLogP: 4.09
• TPSA: 96.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.18
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?

The IUPAC name of [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate (CID 15407222) is [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate.

What is the SMILES notation for [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?

The canonical SMILES for [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?

The InChIKey is VPMGEQVTMKHEJW-ATEKPKPVSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O6/c1-8(25)28-7-11-4-16(18(30-10(3)27)17(11)29-9(2)26)24-15-6-13(22)12(21)5-14(15)23-19(24)20/h5-6,11,16-18H,4,7H2,1-3H3/t11-,16-,17-,18+/m0/s1.

What are the key properties of [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?

[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate has a molecular weight of 522.18 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate is sourced from PubChem (CID 15407222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).