[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate

C32H44O20 — CID 139056507

About [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate (PubChem CID 139056507) has the molecular formula C32H44O20 and a molecular weight of 748.68 g/mol. Its IUPAC name is [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
• PubChem CID: 139056507
• Molecular Formula: C32H44O20
• Molecular Weight: 748.68 g/mol
• Exact Mass: 748.24
• IUPAC Name: [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
• SMILES: CCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2.CCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2
• InChI: InChI=1S/2C16H22O10/c2*1-5-22-16-6-12(20)25-15(16)14(24-10(4)19)13(26-16)11(23-9(3)18)7-21-8(2)17/h2*11,13-15H,5-7H2,1-4H3/t2*11-,13+,14+,15-,16-/m11/s1
• InChIKey: HYCZDNHYQXAMRU-SYKVKNSTSA-N
• XLogP: -0.28
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.68
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?

The IUPAC name of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate (CID 139056507) is [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate.

What is the SMILES notation for [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?

The canonical SMILES for [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate is CCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2.CCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2.

What is the InChIKey of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?

The InChIKey is HYCZDNHYQXAMRU-SYKVKNSTSA-N. The full InChI is InChI=1S/2C16H22O10/c2*1-5-22-16-6-12(20)25-15(16)14(24-10(4)19)13(26-16)11(23-9(3)18)7-21-8(2)17/h2*11,13-15H,5-7H2,1-4H3/t2*11-,13+,14+,15-,16-/m11/s1.

What are the key properties of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?

[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate has a molecular weight of 748.68 g/mol, XLogP of -0.28, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 139056507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).