[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C20H16BrCl4NO9 — CID 101068144

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 101068144) has the molecular formula C20H16BrCl4NO9 and a molecular weight of 636.06 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 101068144
• Molecular Formula: C20H16BrCl4NO9
• Molecular Weight: 636.06 g/mol
• Exact Mass: 632.88
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Br)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H16BrCl4NO9/c1-5(27)32-4-8-16(33-6(2)28)17(34-7(3)29)15(18(21)35-8)26-19(30)9-10(20(26)31)12(23)14(25)13(24)11(9)22/h8,15-18H,4H2,1-3H3/t8-,15-,16-,17-,18-/m1/s1
• InChIKey: IDKMVYIZIIGFMT-HHACZPCISA-N
• XLogP: 3.81
• TPSA: 125.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.06
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 101068144) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Br)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The InChIKey is IDKMVYIZIIGFMT-HHACZPCISA-N. The full InChI is InChI=1S/C20H16BrCl4NO9/c1-5(27)32-4-8-16(33-6(2)28)17(34-7(3)29)15(18(21)35-8)26-19(30)9-10(20(26)31)12(23)14(25)13(24)11(9)22/h8,15-18H,4H2,1-3H3/t8-,15-,16-,17-,18-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 636.06 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101068144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).