[(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate

C16H20O11 — CID 90729369

About [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate (PubChem CID 90729369) has the molecular formula C16H20O11 and a molecular weight of 388.33 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate
• PubChem CID: 90729369
• Molecular Formula: C16H20O11
• Molecular Weight: 388.33 g/mol
• Exact Mass: 388.10
• IUPAC Name: [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC2(OC(C)=O)C[C@@H](OC(C)=O)[C@H]1OC2=O
• InChI: InChI=1S/C16H20O11/c1-7(17)22-6-12(24-9(3)19)14-13-11(23-8(2)18)5-16(27-14,15(21)25-13)26-10(4)20/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14-,16?/m1/s1
• InChIKey: WIYYBGVWSXBDJD-PXMXHDNPSA-N
• XLogP: -0.61
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.33
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate?

The IUPAC name of [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate (CID 90729369) is [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate.

What is the SMILES notation for [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate?

The canonical SMILES for [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC2(OC(C)=O)C[C@@H](OC(C)=O)[C@H]1OC2=O.

What is the InChIKey of [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate?

The InChIKey is WIYYBGVWSXBDJD-PXMXHDNPSA-N. The full InChI is InChI=1S/C16H20O11/c1-7(17)22-6-12(24-9(3)19)14-13-11(23-8(2)18)5-16(27-14,15(21)25-13)26-10(4)20/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14-,16?/m1/s1.

What are the key properties of [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate?

[(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate has a molecular weight of 388.33 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-2-[(3R,4R,8R)-1,8-diacetyloxy-6-oxo-2,5-dioxabicyclo[2.2.2]octan-3-yl]ethyl] acetate is sourced from PubChem (CID 90729369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).