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

C20H20BrNO10 — CID 56993248

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

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 56993248) has the molecular formula C20H20BrNO10 and a molecular weight of 514.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 56993248
• Molecular Formula: C20H20BrNO10
• Molecular Weight: 514.28 g/mol
• Exact Mass: 513.03
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@](O)(Br)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H20BrNO10/c1-9(23)29-8-14-15(30-10(2)24)16(31-11(3)25)17(20(21,28)32-14)22-18(26)12-6-4-5-7-13(12)19(22)27/h4-7,14-17,28H,8H2,1-3H3/t14-,15-,16+,17-,20-/m1/s1
• InChIKey: MOKJXPAYHNDQEE-ISIBIEBGSA-N
• XLogP: 0.52
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.28
LogP ≤ 5	0.52
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate (CID 56993248) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](O)(Br)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is MOKJXPAYHNDQEE-ISIBIEBGSA-N. The full InChI is InChI=1S/C20H20BrNO10/c1-9(23)29-8-14-15(30-10(2)24)16(31-11(3)25)17(20(21,28)32-14)22-18(26)12-6-4-5-7-13(12)19(22)27/h4-7,14-17,28H,8H2,1-3H3/t14-,15-,16+,17-,20-/m1/s1.

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

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 514.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 56993248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).