[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate

C21H24Cl3N3O7 — CID 57025849

About [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 57025849) has the molecular formula C21H24Cl3N3O7 and a molecular weight of 536.80 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 57025849
• Molecular Formula: C21H24Cl3N3O7
• Molecular Weight: 536.80 g/mol
• Exact Mass: 535.07
• IUPAC Name: [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2c(NC(C)C)nc3c(Cl)c(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H24Cl3N3O7/c1-8(2)25-21-26-17-13(6-12(22)15(23)16(17)24)27(21)20-19(33-11(5)30)18(32-10(4)29)14(34-20)7-31-9(3)28/h6,8,14,18-20H,7H2,1-5H3,(H,25,26)/t14-,18-,19-,20-/m0/s1
• InChIKey: NMJWCRHHOORGPH-DSYPUSFNSA-N
• XLogP: 4.14
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate (CID 57025849) is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2c(NC(C)C)nc3c(Cl)c(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is NMJWCRHHOORGPH-DSYPUSFNSA-N. The full InChI is InChI=1S/C21H24Cl3N3O7/c1-8(2)25-21-26-17-13(6-12(22)15(23)16(17)24)27(21)20-19(33-11(5)30)18(32-10(4)29)14(34-20)7-31-9(3)28/h6,8,14,18-20H,7H2,1-5H3,(H,25,26)/t14-,18-,19-,20-/m0/s1.

What are the key properties of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 536.80 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 57025849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).